Excited-State DMRG Made Simple with FEAST

Vibrational heat-bath configuration interaction

(2021) Jonathan H. Fetherolf et al.   JOURNAL OF CHEMICAL PHYSICS

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges

(2020) Alberto Baiardi et al.   JOURNAL OF CHEMICAL PHYSICS

Nuclear-electronic all-particle density matrix renormalization group

(2020) Andrea Muolo et al.   JOURNAL OF CHEMICAL PHYSICS

Massively parallel quantum chemical density matrix renormalization group method

(2020) Jiri Brabec et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Optimization of highly excited matrix product states with an application to vibrational spectroscopy

(2019) Alberto Baiardi 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

Computing vibrational eigenstates with tree tensor network states (TTNS)

(2019) Henrik R. Larsson   JOURNAL OF CHEMICAL PHYSICS

Time-evolution methods for matrix-product states

(2019) Sebastian Paeckel et al.   ANNALS OF PHYSICS

Ground states of linear rotor chains via the density matrix renormalization group

(2018) Dmitri Iouchtchenko et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Relativistic Density-Matrix Renormalization Group Implementation in a Matrix-Product Formulation

(2018) Stefano Battaglia 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

Krylov eigenvalue strategy using the FEAST algorithm with inexact system solves

(2018) Brendan Gavin et al.   NUMERICAL LINEAR ALGEBRA WITH APPLICATIONS

Using an iterative eigensolver and intertwined rank reduction to compute vibrational spectra of molecules with more than a dozen atoms: Uracil and naphthalene

(2018) Phillip S. Thomas et al.   JOURNAL OF CHEMICAL PHYSICS

Fast semistochastic heat-bath configuration interaction

(2018) Junhao Li et al.   JOURNAL OF CHEMICAL PHYSICS

Cheap and Near Exact CASSCF with Large Active Spaces

(2017) James E. T. Smith et al.   Journal of Chemical Theory and Computation

Vibrational Density Matrix Renormalization Group

(2017) Alberto Baiardi et al.   Journal of Chemical Theory and Computation

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

The time-dependent density matrix renormalisation group method

(2017) Haibo Ma 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

Finding Matrix Product State Representations of Highly Excited Eigenstates of Many-Body Localized Hamiltonians

(2017) Xiongjie Yu et al.   PHYSICAL REVIEW LETTERS

New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

(2016) Stefan Knecht et al.   CHIMIA

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

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

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

Feast Eigensolver for Non-Hermitian Problems

(2016) James Kestyn et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Tensor product methods and entanglement optimization forab initioquantum chemistry

(2015) Szilárd Szalay et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

The PyPES library of high quality semi-global potential energy surfaces

(2015) Marat Sibaev et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ab Initio Anharmonic Analysis of Vibrational Spectra of Uracil Using the Numerical-Analytic Implementation of Operator Van Vleck Perturbation Theory

(2015) Sergey V. Krasnoshchekov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Strictly single-site DMRG algorithm with subspace expansion

(2015) C. Hubig et al.   PHYSICAL REVIEW B

Zolotarev Quadrature Rules and Load Balancing for the FEAST Eigensolver

(2015) Stefan Güttel et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

The density matrix renormalization group for ab initio quantum chemistry

(2014) Sebastian Wouters et al.   EUROPEAN PHYSICAL JOURNAL D

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

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

A new accurate ground-state potential energy surface of ethylene and predictions for rotational and vibrational energy levels

(2014) Thibault Delahaye et al.   JOURNAL OF CHEMICAL PHYSICS

Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics

(2014) Sandeep Sharma et al.   Nature Chemistry

Radical O–O coupling reaction in diferrate-mediated water oxidation studied using multireference wave function theory

(2014) Yuki Kurashige et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Exact NMR simulation of protein-size spin systems using tensor train formalism

(2014) D. V. Savostyanov et al.   PHYSICAL REVIEW B

FEAST As A Subspace Iteration Eigensolver Accelerated By Approximate Spectral Projection

(2014) Ping Tak Peter Tang et al.   SIAM JOURNAL ON MATRIX ANALYSIS AND APPLICATIONS

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

The Alternating Linear Scheme for Tensor Optimization in the Tensor Train Format

(2012) Sebastian Holtz et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

Solution of Linear Systems and Matrix Inversion in the TT-Format

(2012) I. V. Oseledets et al.   SIAM JOURNAL ON SCIENTIFIC COMPUTING

The Density Matrix Renormalization Group in Quantum Chemistry

(2011) Garnet Kin-Lic Chan et al.   Annual Review of Physical 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

Construction of CASCI-type wave functions for very large active spaces

(2011) Katharina Boguslawski et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Anharmonic Vibrational Frequencies for Uracil: The Performance of Composite Schemes and Hybrid CC/DFT Model

(2011) Cristina Puzzarini et al.   Journal of Chemical Theory and Computation

The density-matrix renormalization group in the age of matrix product states

(2010) Ulrich Schollwöck   ANNALS OF PHYSICS

The Density Matrix Renormalization Group Algorithm in Quantum Chemistry

(2010) Konrad Heinrich Marti et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & 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

Density-matrix-based algorithm for solving eigenvalue problems

(2009) Eric Polizzi   PHYSICAL REVIEW B

Tensor Decompositions and Applications

(2009) Tamara G. Kolda et al.   SIAM REVIEW

Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters

(2008) Konrad H. Marti et al.   JOURNAL OF CHEMICAL PHYSICS