Density Matrix Renormalization Group with Dynamical Correlation via Adiabatic Connection

Multiconfiguration Pair-Density Functional Theory

(2021) Prachi Sharma et al.   Annual Review of Physical Chemistry

Excited states in the adiabatic connection fluctuation-dissipation theory: Recovering missing correlation energy from the negative part of the density response spectrum

(2021) Daria Drwal et al.   JOURNAL OF CHEMICAL PHYSICS

Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe(III)4S4] Cubanes

(2021) Giovanni Li Manni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Range‐separated multiconfigurational density functional theory methods

(2021) Katarzyna Pernal et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

Long-range-corrected multiconfiguration density functional with the on-top pair density

(2020) Michał Hapka et al.   JOURNAL OF CHEMICAL PHYSICS

CASSCF with Extremely Large Active Spaces using the Adaptive Sampling Configuration Interaction Method

(2020) Daniel S. Levine et al.   Journal of Chemical Theory and Computation

Utilizing Essential Symmetry Breaking in Auxiliary-Field Quantum Monte Carlo: Application to the Spin Gaps of the C36 Fullerene and an Iron Porphyrin Model Complex

(2020) Joonho Lee et al.   Journal of Chemical Theory and Computation

Reduced Density Matrix-Driven Complete Active Apace Self-Consistent Field Corrected for Dynamic Correlation from the Adiabatic Connection

(2020) Elvis Maradzike et al.   Journal of Chemical Theory and Computation

Extended Second-Order Multireference Algebraic Diagrammatic Construction Theory for Charged Excitations

(2020) Koushik Chatterjee et al.   Journal of Chemical Theory and Computation

Massively parallel quantum chemical density matrix renormalization group method

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

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

Multiconfiguration Pair-Density Functional Theory for Iron Porphyrin with CAS, RAS, and DMRG Active Spaces

(2019) Chen Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Role of Valence and Semicore Electron Correlation on Spin Gaps in Fe(II)-Porphyrins

(2019) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems

(2019) Davide Presti et al.   Journal of Physical Chemistry C

Capturing the Dynamic Correlation for Arbitrary Spin-Symmetry CASSCF Reference with Adiabatic Connection Approaches: Insights into the Electronic Structure of the Tetramethyleneethane Diradical

(2019) Ewa Pastorczak et al.   Journal of Physical Chemistry Letters

Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations

(2019) Zhendong Li et al.   Nature Chemistry

Multireference configuration interaction and perturbation theory without reduced density matrices

(2019) Ankit Mahajan et al.   JOURNAL OF CHEMICAL PHYSICS

Active Space Dependence in Multiconfiguration Pair-Density Functional Theory

(2018) Prachi Sharma 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

Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin

(2018) Giovanni Li Manni et al.   JOURNAL OF PHYSICAL CHEMISTRY A

An Isolated Molecule of Iron(II) Phthalocyanin Exhibits Quintet Ground-State: A Nexus between Theory and Experiment

(2018) Dana Nachtigallová et al.   CHEMISTRY-A EUROPEAN JOURNAL

Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function

(2018) Zhen Luo et al.   Journal of Chemical Theory and Computation

Electronic Excited States from the Adiabatic-Connection Formalism with Complete Active Space Wave Functions

(2018) Ewa Pastorczak et al.   Journal of Physical Chemistry Letters

Exact and approximate adiabatic connection formulae for the correlation energy in multireference ground and excited states

(2018) Katarzyna Pernal   JOURNAL OF CHEMICAL PHYSICS

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

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

Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group

(2017) Leon Freitag 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

Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States

(2017) Zehua Chen et al.   Journal of Physical Chemistry Letters

A projected approximation to strongly contracted N-electron valence perturbation theory for DMRG wavefunctions

(2016) Michael Roemelt 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

Cumulant Approximated Second-Order Perturbation Theory Based on the Density Matrix Renormalization Group for Transition Metal Complexes: A Benchmark Study

(2016) Quan Manh Phung et al.   Journal of Chemical Theory and Computation

Beyond Kohn–Sham Approximation: Hybrid Multistate Wave Function and Density Functional Theory

(2016) Jiali Gao et al.   Journal of Physical Chemistry Letters

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

Fermionic Orbital Optimization in Tensor Network States

(2016) C. Krumnow et al.   PHYSICAL REVIEW LETTERS

Tensor product methods and entanglement optimization forab initioquantum chemistry

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

The ab-initio density matrix renormalization group in practice

(2015) Roberto Olivares-Amaya 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

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

Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states

(2014) Sandeep Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Intergeminal Correction to the Antisymmetrized Product of Strongly Orthogonal Geminals Derived from the Extended Random Phase Approximation

(2014) Katarzyna Pernal   Journal of Chemical Theory and Computation

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

(2014) Sandeep Sharma et al.   Nature Chemistry

Investigation of metal–insulator-like transition through theab initiodensity matrix renormalization group approach

(2014) E. Fertitta et al.   PHYSICAL REVIEW B

Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II

(2013) Yuki Kurashige et al.   Nature Chemistry

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

Electronic Ground-State and Orbital Ordering of Iron Phthalocyanine on H/Si(111) Unraveled by Spatially Resolved Tunneling Spectroscopy

(2012) M. Gruyters et al.   Journal of Physical Chemistry C

The Density Matrix Renormalization Group in Quantum Chemistry

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

Multireference Nature of Chemistry: The Coupled-Cluster View

(2011) Dmitry I. Lyakh et al.   CHEMICAL REVIEWS

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

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Studies on Mononuclear First-Row Transition-Metal Systems

(2011) Steven Vancoillie et al.   Journal of Chemical Theory and Computation

Focal Point Analysis of the Singlet–Triplet Energy Gap of Octacene and Larger Acenes

(2011) Balázs Hajgató et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Quantum-information analysis of electronic states of different molecular structures

(2011) G. Barcza et al.   PHYSICAL REVIEW A

The ORCA program system

(2011) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2010) Ulrich Schollwöck   ANNALS OF PHYSICS

Highly unquenched orbital moment in textured Fe-phthalocyanine thin films

(2010) J. Bartolomé et al.   PHYSICAL REVIEW B

Obtaining the two-body density matrix in the density matrix renormalization group method

(2008) Dominika Zgid 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