The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
出版年份 2020 全文链接
标题
The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
作者
关键词
-
出版物
JOURNAL OF CHEMICAL PHYSICS
Volume 152, Issue 4, Pages 040903
出版商
AIP Publishing
发表日期
2020-01-23
DOI
10.1063/1.5129672
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
- (2019) Zhendong Li et al. JOURNAL OF CHEMICAL PHYSICS
- Multiconfigurational self-consistent field theory with density matrix embedding: the localized active space self-consistent field method
- (2019) Matthew R. Hermes et al. Journal of Chemical Theory and Computation
- Constructing Molecular π-Orbital Active Spaces for Multireference Calculations of Conjugated Systems
- (2019) Elvira R. Sayfutyarova et al. Journal of Chemical Theory and Computation
- Ultrafast ab Initio Quantum Chemistry Using Matrix Product States
- (2019) Lars-Hendrik Frahm et al. Journal of Chemical Theory and Computation
- Optimization of highly excited matrix product states with an application to vibrational spectroscopy
- (2019) Alberto Baiardi et al. JOURNAL OF CHEMICAL PHYSICS
- A semiempirical effective Hamiltonian based approach for analyzing excited state wave functions and computing excited state absorption spectra using real-time dynamics
- (2019) Soumen Ghosh et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate excited-state energetics by a combination of Monte Carlo sampling and equation-of-motion coupled-cluster computations
- (2019) J. Emiliano Deustua et al. JOURNAL OF CHEMICAL PHYSICS
- Large-scale quantum-dynamics with matrix product states
- (2019) Alberto Baiardi et al. Journal of Chemical Theory and Computation
- Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory
- (2019) Abhishek Khedkar et al. Journal of Chemical Theory and Computation
- Symmetry-Projected Jastrow Mean-Field Wave Function in Variational Monte Carlo
- (2019) Ankit Mahajan et al. JOURNAL OF PHYSICAL CHEMISTRY A
- A Density-Based Basis-Set Correction For Wave Function Theory
- (2019) Pierre-Francois Loos et al. Journal of Physical Chemistry Letters
- Evaluation of full valence correlation energies and gradients
- (2019) Paul M. Zimmerman et al. JOURNAL OF CHEMICAL PHYSICS
- autoCAS : A Program for Fully Automated Multiconfigurational Calculations
- (2019) Christopher J. Stein et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates
- (2019) Soichiro Nishio et al. JOURNAL OF CHEMICAL PHYSICS
- Bootstrap Embedding for Molecules
- (2019) Hong-Zhou Ye et al. Journal of Chemical Theory and Computation
- Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations
- (2019) Zhendong Li et al. Nature Chemistry
- Multiset Matrix Product State Calculations Reveal Mobile Franck-Condon Excitations Under Strong Holstein-Type Coupling
- (2019) Benedikt Kloss et al. PHYSICAL REVIEW LETTERS
- Time dependent adaptive configuration interaction applied to attosecond charge migration
- (2019) Jeffrey B. Schriber et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital Entanglement Analysis of Exchange-Coupled Systems
- (2019) Christopher J. Stein et al. Journal of Physical Chemistry Letters
- Tangent space formulation of the Multi-Configuration Time-Dependent Hartree equations of motion: The projector–splitting algorithm revisited
- (2018) Matteo Bonfanti et al. CHEMICAL PHYSICS
- Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules
- (2018) Patrick Norman et al. CHEMICAL REVIEWS
- Ground states of linear rotor chains via the density matrix renormalization group
- (2018) Dmitri Iouchtchenko et al. JOURNAL OF CHEMICAL PHYSICS
- Lowering of the complexity of quantum chemistry methods by choice of representation
- (2018) Narbe Mardirossian et al. JOURNAL OF CHEMICAL PHYSICS
- Electron paramagnetic resonance g-tensors from state interaction spin-orbit coupling density matrix renormalization group
- (2018) Elvira R. Sayfutyarova et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: An efficient stochastic algorithm for the perturbative density matrix renormalization group in large active spaces
- (2018) Sheng Guo et al. JOURNAL OF CHEMICAL PHYSICS
- Perspective: Multireference coupled cluster theories of dynamical electron correlation
- (2018) Francesco A. Evangelista JOURNAL OF CHEMICAL PHYSICS
- Combining the Transcorrelated Method with Full Configuration Interaction Quantum Monte Carlo: Application to the Homogeneous Electron Gas
- (2018) Hongjun Luo et al. Journal of Chemical Theory and Computation
- Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
- (2018) Joseph M. Kasper et al. Journal of Chemical Theory and Computation
- T3NS: Three-Legged Tree Tensor Network States
- (2018) Klaas Gunst et al. Journal of Chemical Theory and Computation
- Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation
- (2018) Stefano Battaglia et al. Journal of Chemical Theory and Computation
- Correlation Energy from the Adiabatic Connection Formalism for Complete Active Space Wave Functions
- (2018) Ewa Pastorczak et al. Journal of Chemical Theory and Computation
- A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces
- (2018) Sheng Guo et al. Journal of Chemical Theory and Computation
- Embedded Multireference Coupled Cluster Theory
- (2018) David J. Coughtrie et al. Journal of Chemical Theory and Computation
- Simulating Electron Dynamics of Complex Molecules with Time-Dependent Complete Active Space Configuration Interaction
- (2018) Wei-Tao Peng et al. Journal of Chemical Theory and Computation
- Electron Correlation from the Adiabatic Connection for Multireference Wave Functions
- (2018) Katarzyna Pernal PHYSICAL REVIEW LETTERS
- Jacobi--Davidson Method on Low-Rank Matrix Manifolds
- (2018) M. V. Rakhuba et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Time-Dependent Density Matrix Renormalization Group Algorithms for Nearly Exact Absorption and Fluorescence Spectra of Molecular Aggregates at Both Zero and Finite Temperature
- (2018) Jiajun Ren et al. Journal of Chemical Theory and Computation
- Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
- (2018) Janus J. Eriksen et al. Journal of Chemical Theory and Computation
- A time-dependent formulation of coupled cluster theory for many-fermion systems at finite temperature
- (2018) Alec F. White et al. Journal of Chemical Theory and Computation
- Attosecond Pump–Probe Spectroscopy of Charge Dynamics in Tryptophan
- (2018) Manuel Lara-Astiaso et al. Journal of Physical Chemistry Letters
- A general approach for the calculation and characterization of x-ray absorption spectra
- (2018) Simon P. Neville et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions
- (2018) J. Emiliano Deustua et al. JOURNAL OF CHEMICAL PHYSICS
- Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach
- (2018) Emmanuel Giner et al. JOURNAL OF CHEMICAL PHYSICS
- Matrix product state formulation of the multiconfiguration time-dependent Hartree theory
- (2018) Yuki Kurashige JOURNAL OF CHEMICAL PHYSICS
- Quantum system partitioning at the single-particle level
- (2018) Adrian H. Mühlbach et al. JOURNAL OF CHEMICAL PHYSICS
- Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states
- (2018) Katarzyna Pernal JOURNAL OF CHEMICAL PHYSICS
- Fast semistochastic heat-bath configuration interaction
- (2018) Junhao Li et al. JOURNAL OF CHEMICAL PHYSICS
- Improved Speed and Scaling in Orbital Space Variational Monte Carlo
- (2018) Iliya Sabzevari et al. Journal of Chemical Theory and Computation
- A Combined Selected Configuration Interaction and Many-Body Treatment of Static and Dynamical Correlation in Oligoacenes
- (2018) Jeffrey B. Schriber et al. Journal of Chemical Theory and Computation
- Self-adaptive tensor network states with multi-site correlators
- (2017) Arseny Kovyrshin et al. JOURNAL OF CHEMICAL PHYSICS
- Incremental full configuration interaction
- (2017) Paul M. Zimmerman JOURNAL OF CHEMICAL PHYSICS
- Driven similarity renormalization group: Third-order multireference perturbation theory
- (2017) Chenyang Li et al. JOURNAL OF CHEMICAL PHYSICS
- Time-dependent N-electron valence perturbation theory with matrix product state reference wavefunctions for large active spaces and basis sets: Applications to the chromium dimer and all-trans polyenes
- (2017) Alexander Yu. Sokolov et al. JOURNAL OF CHEMICAL PHYSICS
- Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory
- (2017) Yann Garniron et al. JOURNAL OF CHEMICAL PHYSICS
- Time-Step Targeting Time-Dependent and Dynamical Density Matrix Renormalization Group Algorithms with ab Initio Hamiltonians
- (2017) Enrico Ronca et al. Journal of Chemical Theory and Computation
- Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
- (2017) Leon Freitag et al. Journal of Chemical Theory and Computation
- Spin-Projected Matrix Product States: Versatile Tool for Strongly Correlated Systems
- (2017) Zhendong Li et al. Journal of Chemical Theory and Computation
- Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
- (2017) Sandeep Sharma et al. Journal of Chemical Theory and Computation
- Modeling Optical Spectra of Large Organic Systems Using Real-Time Propagation of Semiempirical Effective Hamiltonians
- (2017) Soumen Ghosh et al. Journal of Chemical Theory and Computation
- Automated Construction of Molecular Active Spaces from Atomic Valence Orbitals
- (2017) Elvira R. Sayfutyarova et al. Journal of Chemical Theory and Computation
- Tensor-Train Split-Operator Fourier Transform (TT-SOFT) Method: Multidimensional Nonadiabatic Quantum Dynamics
- (2017) Samuel M. Greene et al. Journal of Chemical Theory and Computation
- Second-Order Self-Consistent-Field Density-Matrix Renormalization Group
- (2017) Yingjin Ma et al. Journal of Chemical Theory and Computation
- Cheap and Near Exact CASSCF with Large Active Spaces
- (2017) James E. T. Smith et al. Journal of Chemical Theory and Computation
- Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
- (2017) Sandeep Sharma et al. Journal of Chemical Theory and Computation
- Vibrational Density Matrix Renormalization Group
- (2017) Alberto Baiardi et al. Journal of Chemical Theory and Computation
- Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit
- (2017) Janus J. Eriksen et al. Journal of Physical Chemistry Letters
- Simulation of Near-Edge X-ray Absorption Fine Structure with Time-Dependent Equation-of-Motion Coupled-Cluster Theory
- (2017) Daniel R. Nascimento et al. Journal of Physical Chemistry Letters
- Redox Activity of Oxo-Bridged Iridium Dimers in an N,O-Donor Environment: Characterization of Remarkably Stable Ir(IV,V) Complexes
- (2017) Shashi Bhushan Sinha et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Performance of Bootstrap Embedding for long-range interactions and 2D systems
- (2017) Nathan Ricke et al. MOLECULAR PHYSICS
- Measuring multi-configurational character by orbital entanglement
- (2017) Christopher J. Stein et al. MOLECULAR PHYSICS
- Obtaining highly excited eigenstates of the localized XX chain via DMRG-X
- (2017) Trithep Devakul et al. PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES
- H2 binding to the active site of [NiFe] hydrogenase studied by multiconfigurational and coupled-cluster methods
- (2017) Geng Dong et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Converging High-Level Coupled-Cluster Energetics by Monte Carlo Sampling and Moment Expansions
- (2017) J. Emiliano Deustua et al. PHYSICAL REVIEW LETTERS
- Finding Matrix Product State Representations of Highly Excited Eigenstates of Many-Body Localized Hamiltonians
- (2017) Xiongjie Yu et al. PHYSICAL REVIEW LETTERS
- Real-time time-dependent electronic structure theory
- (2017) Joshua J. Goings et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- Simulation of Quantum Dynamics of Excitonic Systems at Finite Temperature: an efficient method based on Thermo Field Dynamics
- (2017) Raffaele Borrelli et al. Scientific Reports
- Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems
- (2016) Laura Gagliardi et al. ACCOUNTS OF CHEMICAL RESEARCH
- New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation
- (2016) Stefan Knecht et al. CHIMIA
- Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview
- (2016) Julien Bloino et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Ab initio effective rotational and rovibrational Hamiltonians for non-rigid systems via curvilinear second order vibrational Møller–Plesset perturbation theory
- (2016) P. Bryan Changala et al. JOURNAL OF CHEMICAL PHYSICS
- A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions
- (2016) Michael Roemelt et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Configuration interaction combined with spin-projection for strongly correlated molecular electronic structures
- (2016) Takashi Tsuchimochi et al. JOURNAL OF CHEMICAL PHYSICS
- Quasi-degenerate perturbation theory using matrix product states
- (2016) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- A state interaction spin-orbit coupling density matrix renormalization group method
- (2016) Elvira R. Sayfutyarova et al. JOURNAL OF CHEMICAL PHYSICS
- Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
- (2016) Garnet Kin-Lic Chan et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-adapted matrix product states and operators
- (2016) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- A time-dependent formulation of multi-reference perturbation theory
- (2016) Alexander Yu. Sokolov et al. JOURNAL OF CHEMICAL PHYSICS
- DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes
- (2016) Sebastian Wouters et al. JOURNAL OF CHEMICAL PHYSICS
- An integral-factorized implementation of the driven similarity renormalization group second-order multireference perturbation theory
- (2016) Kevin P. Hannon et al. JOURNAL OF CHEMICAL PHYSICS
- Bootstrap embedding: An internally consistent fragment-based method
- (2016) Matthew Welborn et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
- (2016) Jeffrey B. Schriber et al. JOURNAL OF CHEMICAL PHYSICS
- A deterministic alternative to the full configuration interaction quantum Monte Carlo method
- (2016) Norm M. Tubman et al. JOURNAL OF CHEMICAL PHYSICS
- Calculating vibrational spectra of molecules using tensor train decomposition
- (2016) Maxim Rakhuba et al. JOURNAL OF CHEMICAL PHYSICS
- Using an expanding nondirect product harmonic basis with an iterative eigensolver to compute vibrational energy levels with as many as seven atoms
- (2016) James Brown et al. JOURNAL OF CHEMICAL PHYSICS
- A Practical Guide to Density Matrix Embedding Theory in Quantum Chemistry
- (2016) Sebastian Wouters et al. Journal of Chemical Theory and Computation
- Polarizable Embedding Density Matrix Renormalization Group
- (2016) Erik D. Hedegård et al. Journal of Chemical Theory and Computation
- A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase
- (2016) Simon J. Bennie et al. Journal of Chemical Theory and Computation
- N-Electron Valence State Perturbation Theory Based on a Density Matrix Renormalization Group Reference Function, with Applications to the Chromium Dimer and a Trimer Model of Poly(p-Phenylenevinylene)
- (2016) Sheng Guo et al. Journal of Chemical Theory and Computation
- The Delicate Balance of Static and Dynamic Electron Correlation
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- Automated Selection of Active Orbital Spaces
- (2016) Christopher J. Stein et al. Journal of Chemical Theory and Computation
- A Nonorthogonal State-Interaction Approach for Matrix Product State Wave Functions
- (2016) Stefan Knecht et al. Journal of Chemical Theory and Computation
- A QM/MM Approach Using the AMOEBA Polarizable Embedding: From Ground State Energies to Electronic Excitations
- (2016) Daniele Loco et al. Journal of Chemical Theory and Computation
- Linear Absorption Spectra from Explicitly Time-Dependent Equation-of-Motion Coupled-Cluster Theory
- (2016) Daniel R. Nascimento et al. Journal of Chemical Theory and Computation
- Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
- (2016) Adam A. Holmes et al. Journal of Chemical Theory and Computation
- Coupled Cluster Method with Single and Double Excitations Tailored by Matrix Product State Wave Functions
- (2016) Libor Veis et al. Journal of Physical Chemistry Letters
- Anharmonic Theoretical Vibrational Spectroscopy of Polypeptides
- (2016) Paweł T. Panek et al. Journal of Physical Chemistry Letters
- Local density approximation in site-occupation embedding theory
- (2016) Bruno Senjean et al. MOLECULAR PHYSICS
- Simulations of iron K pre-edge X-ray absorption spectra using the restricted active space method
- (2016) Meiyuan Guo et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Fermionic Orbital Optimization in Tensor Network States
- (2016) C. Krumnow et al. PHYSICAL REVIEW LETTERS
- Obtaining Highly Excited Eigenstates of Many-Body Localized Hamiltonians by the Density Matrix Renormalization Group Approach
- (2016) Vedika Khemani et al. PHYSICAL REVIEW LETTERS
- Preconditioned Low-rank Riemannian Optimization for Linear Systems with Tensor Product Structure
- (2016) Daniel Kressner et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- CheMPS2 : Improved DMRG-SCF routine and correlation functions
- (2015) Sebastian Wouters et al. COMPUTER PHYSICS COMMUNICATIONS
- Generalized vibrational perturbation theory for rotovibrational energies of linear, symmetric and asymmetric tops: Theory, approximations, and automated approaches to deal with medium-to-large molecular systems
- (2015) Matteo Piccardo et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Tensor product methods and entanglement optimization forab initioquantum chemistry
- (2015) Szilárd Szalay et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A general non-Abelian density matrix renormalization group algorithm with application to the C2 dimer
- (2015) Sandeep Sharma JOURNAL OF CHEMICAL PHYSICS
- An efficient matrix product operator representation of the quantum chemical Hamiltonian
- (2015) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- The ab-initio density matrix renormalization group in practice
- (2015) Roberto Olivares-Amaya et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states
- (2015) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Selection of active spaces for multiconfigurational wavefunctions
- (2015) Sebastian Keller et al. JOURNAL OF CHEMICAL PHYSICS
- Self-consistent embedding of density-matrix renormalization group wavefunctions in a density functional environment
- (2015) Thomas Dresselhaus et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalization group with efficient dynamical electron correlation through range separation
- (2015) Erik Donovan Hedegård et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital Optimization in the Active Space Decomposition Model
- (2015) Inkoo Kim et al. Journal of Chemical Theory and Computation
- Excited-State Geometry Optimization with the Density Matrix Renormalization Group, as Applied to Polyenes
- (2015) Weifeng Hu et al. Journal of Chemical Theory and Computation
- Multireference Driven Similarity Renormalization Group: A Second-Order Perturbative Analysis
- (2015) Chenyang Li et al. Journal of Chemical Theory and Computation
- Embedded Mean-Field Theory
- (2015) Mark E. Fornace et al. Journal of Chemical Theory and Computation
- Pruning the Hamiltonian Matrix in MULTIMODE: Test for C2H4 and Application to CH3NO2 Using a New Ab Initio Potential Energy Surface
- (2015) Xiaohong Wang et al. JOURNAL OF PHYSICAL CHEMISTRY A
- On the exact formulation of multi-configuration density-functional theory: electron density versus orbitals occupation
- (2015) Emmanuel Fromager MOLECULAR PHYSICS
- Time-dependent multiconfiguration self-consistent-field method based on the occupation-restricted multiple-active-space model for multielectron dynamics in intense laser fields
- (2015) Takeshi Sato et al. PHYSICAL REVIEW A
- Time-evolving a matrix product state with long-ranged interactions
- (2015) Michael P. Zaletel et al. PHYSICAL REVIEW B
- Measurement and laser control of attosecond charge migration in ionized iodoacetylene
- (2015) P. M. Kraus et al. SCIENCE
- Time Integration of Tensor Trains
- (2015) Christian Lubich et al. SIAM JOURNAL ON NUMERICAL ANALYSIS
- A practical introduction to tensor networks: Matrix product states and projected entangled pair states
- (2014) Román Orús ANNALS OF PHYSICS
- Efficient Calculation of Anharmonic Vibrational Spectra of Large Molecules with Localized Modes
- (2014) Paweł T. Panek et al. CHEMPHYSCHEM
- Determining Factors for the Accuracy of DMRG in Chemistry
- (2014) Sebastian F. Keller et al. CHIMIA
- Matrix product state applications for the ALPS project
- (2014) Michele Dolfi et al. COMPUTER PHYSICS COMMUNICATIONS
- Computation of extreme eigenvalues in higher dimensions using block tensor train format
- (2014) S.V. Dolgov et al. COMPUTER PHYSICS COMMUNICATIONS
- The density matrix renormalization group for ab initio quantum chemistry
- (2014) Sebastian Wouters et al. EUROPEAN PHYSICAL JOURNAL D
- Orbital entanglement in quantum chemistry
- (2014) Katharina Boguslawski et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Density matrix renormalization group forab initioCalculations and associated dynamic correlation methods: A review of theory and applications
- (2014) Takeshi Yanai et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- The multifacet graphically contracted function method. II. A general procedure for the parameterization of orthogonal matrices and its application to arc factors
- (2014) Ron Shepard et al. JOURNAL OF CHEMICAL PHYSICS
- Stochastic algorithm for size-extensive vibrational self-consistent field methods on fully anharmonic potential energy surfaces
- (2014) Matthew R. Hermes et al. JOURNAL OF CHEMICAL PHYSICS
- Linear response theory for the density matrix renormalization group: Efficient algorithms for strongly correlated excited states
- (2014) Naoki Nakatani et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Four-component density matrix renormalization group
- (2014) Stefan Knecht et al. JOURNAL OF CHEMICAL PHYSICS
- Complete active space second-order perturbation theory with cumulant approximation for extended active-space wavefunction from density matrix renormalization group
- (2014) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- The multifacet graphically contracted function method. I. Formulation and implementation
- (2014) Ron Shepard et al. JOURNAL OF CHEMICAL PHYSICS
- Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential
- (2014) Pascal Krause et al. JOURNAL OF CHEMICAL PHYSICS
- A driven similarity renormalization group approach to quantum many-body problems
- (2014) Francesco A. Evangelista JOURNAL OF CHEMICAL PHYSICS
- Restricted active space calculations of L-edge X-ray absorption spectra: From molecular orbitals to multiplet states
- (2014) Rahul V. Pinjari et al. JOURNAL OF CHEMICAL PHYSICS
- Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm
- (2014) Shane M. Parker et al. JOURNAL OF CHEMICAL PHYSICS
- Criteria for first- and second-order vibrational resonances and correct evaluation of the Darling-Dennison resonance coefficients using the canonical Van Vleck perturbation theory
- (2014) Sergey V. Krasnoshchekov et al. JOURNAL OF CHEMICAL PHYSICS
- Accurate and systematically improvable density functional theory embedding for correlated wavefunctions
- (2014) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Multiconfiguration Pair-Density Functional Theory
- (2014) Giovanni Li Manni et al. Journal of Chemical Theory and Computation
- New algorithms for iterative matrix-free eigensolvers in quantum chemistry
- (2014) Dmitry Zuev et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Geometry of matrix product states: Metric, parallel transport, and curvature
- (2014) Jutho Haegeman et al. JOURNAL OF MATHEMATICAL PHYSICS
- Reactivity of the Binuclear Non-Heme Iron Active Site of Δ9 Desaturase Studied by Large-Scale Multireference Ab Initio Calculations
- (2014) Jakub Chalupský et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
- (2014) Sandeep Sharma et al. Nature Chemistry
- Projector quantum Monte Carlo with matrix product states
- (2014) Sebastian Wouters et al. PHYSICAL REVIEW B
- Density matrix embedding from broken symmetry lattice mean fields
- (2014) Ireneusz W. Bulik et al. PHYSICAL REVIEW B
- Direct Solution of the Chemical Master Equation Using Quantized Tensor Trains
- (2014) Vladimir Kazeev et al. PLoS Computational Biology
- Communication: Active-space decomposition for molecular dimers
- (2013) Shane M. Parker et al. JOURNAL OF CHEMICAL PHYSICS
- A multilayer MCTDH study on the full dimensional vibronic dynamics of naphthalene and anthracene cations
- (2013) Qingyong Meng et al. JOURNAL OF CHEMICAL PHYSICS
- Gaussian-based multiconfiguration time-dependent Hartree: A two-layer approach. I. Theory
- (2013) S. Römer et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference Ab Initio Density Matrix Renormalization Group (DMRG)-CASSCF and DMRG-CASPT2 Study on the Photochromic Ring Opening of Spiropyran
- (2013) Fengyi Liu et al. Journal of Chemical Theory and Computation
- Orbital Entanglement in Bond-Formation Processes
- (2013) Katharina Boguslawski et al. Journal of Chemical Theory and Computation
- Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory
- (2013) Gerald Knizia et al. Journal of Chemical Theory and Computation
- Area laws in a many-body localized state and its implications for topological order
- (2013) Bela Bauer et al. JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
- Ultrafast Charge Separation in Organic Photovoltaics Enhanced by Charge Delocalization and Vibronically Hot Exciton Dissociation
- (2013) Hiroyuki Tamura et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Multireference electron correlation methods with density matrix renormalisation group reference functions
- (2013) Yuki Kurashige MOLECULAR PHYSICS
- Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
- (2013) Yuki Kurashige et al. Nature Chemistry
- Time-dependent complete-active-space self-consistent-field method for multielectron dynamics in intense laser fields
- (2013) Takeshi Sato et al. PHYSICAL REVIEW A
- Thouless theorem for matrix product states and subsequent post density matrix renormalization group methods
- (2013) Sebastian Wouters et al. PHYSICAL REVIEW B
- Local Conservation Laws and the Structure of the Many-Body Localized States
- (2013) Maksym Serbyn et al. PHYSICAL REVIEW LETTERS
- Born–Oppenheimer and Non-Born–Oppenheimer, Atomic and Molecular Calculations with Explicitly Correlated Gaussians
- (2012) Sergiy Bubin et al. CHEMICAL REVIEWS
- Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations
- (2012) Trygve Helgaker et al. CHEMICAL REVIEWS
- Molecular structure calculations: A unified quantum mechanical description of electrons and nuclei using explicitly correlated Gaussian functions and the global vector representation
- (2012) Edit Mátyus et al. JOURNAL OF CHEMICAL PHYSICS
- Longitudinal static optical properties of hydrogen chains: Finite field extrapolations of matrix product state calculations
- (2012) Sebastian Wouters et al. JOURNAL OF CHEMICAL PHYSICS
- Canonical transcorrelated theory with projected Slater-type geminals
- (2012) Takeshi Yanai et al. JOURNAL OF CHEMICAL PHYSICS
- Spin-adapted density matrix renormalization group algorithms for quantum chemistry
- (2012) Sandeep Sharma et al. JOURNAL OF CHEMICAL PHYSICS
- Excitation energies from extended random phase approximation employed with approximate one- and two-electron reduced density matrices
- (2012) Koushik Chatterjee et al. JOURNAL OF CHEMICAL PHYSICS
- A second-order perturbation theory route to vibrational averages and transition properties of molecules: General formulation and application to infrared and vibrational circular dichroism spectroscopies
- (2012) Julien Bloino et al. JOURNAL OF CHEMICAL PHYSICS
- Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes
- (2012) Jason D. Goodpaster et al. JOURNAL OF CHEMICAL PHYSICS
- Projected Hartree–Fock theory
- (2012) Carlos A. Jiménez-Hoyos et al. JOURNAL OF CHEMICAL PHYSICS
- A Simple, Exact Density-Functional-Theory Embedding Scheme
- (2012) Frederick R. Manby et al. Journal of Chemical Theory and Computation
- General Perturbative Approach for Spectroscopy, Thermodynamics, and Kinetics: Methodological Background and Benchmark Studies
- (2012) Julien Bloino et al. Journal of Chemical Theory and Computation
- Entanglement Measures for Single- and Multireference Correlation Effects
- (2012) Katharina Boguslawski et al. Journal of Physical Chemistry Letters
- Towards an exact description of electronic wavefunctions in real solids
- (2012) George H. Booth et al. NATURE
- Coupled-cluster response theory for near-edge x-ray-absorption fine structure of atoms and molecules
- (2012) Sonia Coriani et al. PHYSICAL REVIEW A
- Perfect sampling with unitary tensor networks
- (2012) Andrew J. Ferris et al. PHYSICAL REVIEW B
- Variational Numerical Renormalization Group: Bridging the Gap between NRG and Density Matrix Renormalization Group
- (2012) Iztok Pižorn et al. PHYSICAL REVIEW LETTERS
- Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
- (2012) Gerald Knizia et al. PHYSICAL REVIEW LETTERS
- Fast Solution of Parabolic Problems in the Tensor Train/Quantized Tensor Train Format with Initial Application to the Fokker--Planck Equation
- (2012) S. V. Dolgov et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- The Alternating Linear Scheme for Tensor Optimization in the Tensor Train Format
- (2012) Sebastian Holtz et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- State-specific multireference coupled-cluster theory
- (2012) Andreas Köhn et al. Wiley Interdisciplinary Reviews-Computational Molecular Science
- The Density Matrix Renormalization Group in Quantum Chemistry
- (2011) Garnet Kin-Lic Chan et al. Annual Review of Physical Chemistry
- Meaning and magnitude of the reduced density matrix cumulants
- (2011) Matthias Hanauer et al. CHEMICAL PHYSICS
- Quantum mechanical modeling of electronic excitations in metal oxides: Magnesia as a prototype
- (2011) Dalal K. Kanan et al. CHEMICAL PHYSICS LETTERS
- On the importance of orbital localization in QC-DMRG calculations
- (2011) Alexander O. Mitrushchenkov et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- A study of electron affinities using the initiator approach to full configuration interaction quantum Monte Carlo
- (2011) D. M. Cleland et al. JOURNAL OF CHEMICAL PHYSICS
- Multireference coupled-cluster theory: The easy way
- (2011) Monika Musiał et al. JOURNAL OF CHEMICAL PHYSICS
- Projected quasiparticle theory for molecular electronic structure
- (2011) Gustavo E. Scuseria et al. JOURNAL OF CHEMICAL PHYSICS
- Using a pruned basis, a non-product quadrature grid, and the exact Watson normal-coordinate kinetic energy operator to solve the vibrational Schrödinger equation for C2H4
- (2011) Gustavo Avila et al. JOURNAL OF CHEMICAL PHYSICS
- Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
- (2011) Yuki Kurashige et al. JOURNAL OF CHEMICAL PHYSICS
- Polarizable Force Fields and Polarizable Continuum Model: A Fluctuating Charges/PCM Approach. 1. Theory and Implementation
- (2011) Filippo Lipparini et al. Journal of Chemical Theory and Computation
- Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores
- (2011) Kenneth Lopata et al. Journal of Chemical Theory and Computation
- On manifolds of tensors of fixed TT-rank
- (2011) Sebastian Holtz et al. NUMERISCHE MATHEMATIK
- Implementing global Abelian symmetries in projected entangled-pair state algorithms
- (2011) B. Bauer et al. PHYSICAL REVIEW B
- Tensor network states and algorithms in the presence of a global U(1) symmetry
- (2011) Sukhwinder Singh et al. PHYSICAL REVIEW B
- Affleck-Kennedy-Lieb-Tasaki State on a Honeycomb Lattice is a Universal Quantum Computational Resource
- (2011) Tzu-Chieh Wei et al. PHYSICAL REVIEW LETTERS
- Time-Dependent Variational Principle for Quantum Lattices
- (2011) Jutho Haegeman et al. PHYSICAL REVIEW LETTERS
- Tensor-Train Decomposition
- (2011) I. V. Oseledets SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method
- (2011) Hans-Dieter Meyer Wiley Interdisciplinary Reviews-Computational Molecular Science
- Anharmonic molecular force fields
- (2011) Attila G. Császár Wiley Interdisciplinary Reviews-Computational Molecular Science
- The density-matrix renormalization group in the age of matrix product states
- (2010) Ulrich Schollwöck ANNALS OF PHYSICS
- Copper Corroles: the Question of Noninnocence
- (2010) Kristine Pierloot et al. INORGANIC CHEMISTRY
- Variational transcorrelated method
- (2010) Hongjun Luo JOURNAL OF CHEMICAL PHYSICS
- Communication: Novel quantum states of electron spins in polycarbenes from ab initio density matrix renormalization group calculations
- (2010) Wataru Mizukami et al. JOURNAL OF CHEMICAL PHYSICS
- Excited States in Solution through Polarizable Embedding
- (2010) Jógvan Magnus Olsen et al. Journal of Chemical Theory and Computation
- Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study
- (2010) Vicenta Sauri et al. Journal of Chemical Theory and Computation
- Multireference coupled-cluster Ansatz
- (2010) Bogumil Jeziorski MOLECULAR PHYSICS
- Complete-graph tensor network states: a new fermionic wave function ansatz for molecules
- (2010) Konrad H Marti et al. NEW JOURNAL OF PHYSICS
- Tensor operators: Constructions and applications for long-range interaction systems
- (2010) F. Fröwis et al. PHYSICAL REVIEW A
- Simulating strongly correlated quantum systems with tree tensor networks
- (2010) V. Murg et al. PHYSICAL REVIEW B
- Time-Dependent Density Functional Theory for Open Quantum Systems with Unitary Propagation
- (2010) Joel Yuen-Zhou et al. PHYSICAL REVIEW LETTERS
- QM/MM Methods for Biomolecular Systems
- (2009) Hans Martin Senn et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Accelerating convergence in iterative solution for large-scale complete active space self-consistent-field calculations
- (2009) Takeshi Yanai et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Quasienergy formulation of damped response theory
- (2009) Kasper Kristensen et al. JOURNAL OF CHEMICAL PHYSICS
- Toward large scale vibrational configuration interaction calculations
- (2009) Michael Neff et al. JOURNAL OF CHEMICAL PHYSICS
- Analytic response theory for the density matrix renormalization group
- (2009) Jonathan J. Dorando et al. JOURNAL OF CHEMICAL PHYSICS
- Numerically exact quantum dynamics for indistinguishable particles: The multilayer multiconfiguration time-dependent Hartree theory in second quantization representation
- (2009) Haobin Wang et al. JOURNAL OF CHEMICAL PHYSICS
- Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
- (2009) George H. Booth et al. JOURNAL OF CHEMICAL PHYSICS
- Self-consistent-field calculations of core excited states
- (2009) Nicholas A. Besley et al. JOURNAL OF CHEMICAL PHYSICS
- New Formulation and Implementation of Vibrational Self-Consistent Field Theory
- (2009) Mikkel B. Hansen et al. Journal of Chemical Theory and Computation
- Approximating strongly correlated wave functions with correlator product states
- (2009) Hitesh J. Changlani et al. PHYSICAL REVIEW B
- Minimally Entangled Typical Quantum States at Finite Temperature
- (2009) Steven R. White PHYSICAL REVIEW LETTERS
- Breaking the Curse of Dimensionality, Or How to Use SVD in Many Dimensions
- (2009) I. V. Oseledets et al. SIAM JOURNAL ON SCIENTIFIC COMPUTING
- Matrix product states, projected entangled pair states, and variational renormalization group methods for quantum spin systems
- (2008) F. Verstraete et al. ADVANCES IN PHYSICS
- Using the MCTDH wavepacket propagation method to describe multimode non-adiabatic dynamics
- (2008) G. A. Worth et al. INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY
- On the spin and symmetry adaptation of the density matrix renormalization group method
- (2008) Dominika Zgid et al. JOURNAL OF CHEMICAL PHYSICS
- Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters
- (2008) Konrad H. Marti et al. JOURNAL OF CHEMICAL PHYSICS
- Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
- (2008) Debashree Ghosh et al. JOURNAL OF CHEMICAL PHYSICS
- The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space
- (2008) Dominika Zgid et al. JOURNAL OF CHEMICAL PHYSICS
- A multilayer multiconfigurational time-dependent Hartree approach for quantum dynamics on general potential energy surfaces
- (2008) Uwe Manthe JOURNAL OF CHEMICAL PHYSICS
- Correlation regions within a localized molecular orbital approach
- (2008) Ricardo A. Mata et al. JOURNAL OF CHEMICAL PHYSICS
- Calculation of local excitations in large systems by embedding wave-function theory in density-functional theory
- (2008) André Severo Pereira Gomes et al. PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Embedding a multideterminantal wave function in an orbital-free environment
- (2008) Tomasz A. Wesołowski PHYSICAL REVIEW A
- Simulation of Quantum Many-Body Systems with Strings of Operators and Monte Carlo Tensor Contractions
- (2008) Norbert Schuch et al. PHYSICAL REVIEW LETTERS
Discover Peeref hubs
Discuss science. Find collaborators. Network.
Join a conversationBecome a Peeref-certified reviewer
The Peeref Institute provides free reviewer training that teaches the core competencies of the academic peer review process.
Get Started