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Multireference Approaches to Spin‐State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group
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February 2019 |
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Tensor product methods and entanglement optimization for ab initio quantum chemistry
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May 2015 |
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Configuration interaction calculations on the nitrogen molecule
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January 1974 |
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Variational configuration interaction methods and comparison with perturbation theory
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P y SCF: the Python-based simulations of chemistry framework : The PySCF program
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Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1
https://doi.org/10.1002/wcms.1340
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September 2017 |
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New perspectives in multireference perturbation theory: the n-electron valence state approach
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Exact decoupling of the relativistic Fock operator
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January 2012 |
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Configuration interaction calculations for the N2 molecule and its three lowest dissociation limits
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December 1977 |
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A multi-reference coupled-cluster method for molecular applications
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February 1984 |
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The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)
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Size-consistency corrections for configuration interaction calculations
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May 1988 |
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Multi-reference averaged quadratic coupled-cluster method: a size-extensive modification of multi-reference CI
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November 1993 |
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N-electron valence state perturbation theory: a fast implementation of the strongly contracted variant
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December 2001 |
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The density-matrix renormalization group in the age of matrix product states
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January 2011 |
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The multi-reference retaining the excitation degree perturbation theory: A size-consistent, unitary invariant, and rapidly convergent wavefunction based ab initio approach
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February 2009 |
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Two new unitary-invariant and size-consistent perturbation theoretical approaches to the electron correlation energy
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September 2006 |
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On the inclusion of triple and quadruple electron excitations into MRCISD for multiple states
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June 2010 |
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Selected Configuration Interaction in a Basis of Cluster State Tensor Products
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August 2020 |
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Minimal Matrix Product States and Generalizations of Mean-Field and Geminal Wave Functions
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June 2020 |
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Taming the Sign Problem in Auxiliary-Field Quantum Monte Carlo Using Accurate Wave Functions
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July 2021 |
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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)
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March 2016 |
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Potential Energy Surface of the Chromium Dimer Re-re-revisited with Multiconfigurational Perturbation Theory
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March 2016 |
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Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling
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August 2016 |
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Combining Internally Contracted States and Matrix Product States To Perform Multireference Perturbation Theory
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January 2017 |
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A Perturbative Density Matrix Renormalization Group Algorithm for Large Active Spaces
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June 2018 |
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Externally-Contracted Multireference Configuration Interaction Method Using a DMRG Reference Wave Function
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July 2018 |
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Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method
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November 2018 |
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The Ground State Electronic Energy of Benzene
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October 2020 |
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Multiconfiguration Self-Consistent Field and Multireference Configuration Interaction Methods and Applications
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December 2011 |
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Density Matrix Embedding: A Strong-Coupling Quantum Embedding Theory
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February 2013 |
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Negative ion photoelectron spectroscopy of chromium dimer
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January 1993 |
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Large-Scale Parallel Uncontracted Multireference-Averaged Quadratic Coupled Cluster: The Ground State of the Chromium Dimer Revisited †
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November 2009 |
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Multireference Configuration Interaction Calculations on Cr 2 : Passing the One Billion Limit in MRCI/MRACPF Calculations
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January 1999 |
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Entangled quantum electronic wavefunctions of the Mn4CaO5 cluster in photosystem II
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June 2013 |
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Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
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August 2014 |
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Electronic landscape of the P-cluster of nitrogenase as revealed through many-electron quantum wavefunction simulations
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September 2019 |
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Introduction of n -electron valence states for multireference perturbation theory
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June 2001 |
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Highly correlated calculations with a polynomial cost algorithm: A study of the density matrix renormalization group
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March 2002 |
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An algorithm for large scale density matrix renormalization group calculations
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February 2004 |
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Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
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June 1973 |
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State-of-the-art density matrix renormalization group and coupled cluster theory studies of the nitrogen binding curve
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October 2004 |
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Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc–Zn
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August 2005 |
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Quasirelativistic theory equivalent to fully relativistic theory
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December 2005 |
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Third-order multireference perturbation theory: The n-electron valence state perturbation-theory approach
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February 2006 |
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Density matrix renormalization group calculations on relative energies of transition metal complexes and clusters
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January 2008 |
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Orbital optimization in the density matrix renormalization group, with applications to polyenes and β-carotene
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April 2008 |
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The density matrix renormalization group self-consistent field method: Orbital optimization with the density matrix renormalization group method in the active space
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April 2008 |
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High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds
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June 2009 |
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Second-order perturbation theory with a density matrix renormalization group self-consistent field reference function: Theory and application to the study of chromium dimer
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September 2011 |
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Singlet and triplet energy surfaces of NiH 2
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May 1983 |
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The description of N 2 and F 2 potential energy surfaces using multireference coupled cluster theory
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January 1987 |
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Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen
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The choice of a zeroth‐order Hamiltonian for second‐order perturbation theory with a complete active space self‐consistent‐field reference function
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March 1995 |
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Ab initio quantum chemistry using the density matrix renormalization group
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March 1999 |
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Efficient tree tensor network states (TTNS) for quantum chemistry: Generalizations of the density matrix renormalization group algorithm
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April 2013 |
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Communication: A flexible multi-reference perturbation theory by minimizing the Hylleraas functional with matrix product states
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September 2014 |
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Communication: Active space decomposition with multiple sites: Density matrix renormalization group algorithm
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December 2014 |
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The ab-initio density matrix renormalization group in practice
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January 2015 |
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An auxiliary-field quantum Monte Carlo study of the chromium dimer
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February 2015 |
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Density-matrix renormalization group algorithm with multi-level active space
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July 2015 |
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Multireference linearized coupled cluster theory for strongly correlated systems using matrix product states
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September 2015 |
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Quasi-degenerate perturbation theory using matrix product states
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January 2016 |
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Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy
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April 2016 |
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Matrix product operators, matrix product states, and ab initio density matrix renormalization group algorithms
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July 2016 |
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A deterministic alternative to the full configuration interaction quantum Monte Carlo method
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July 2016 |
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The electronic complexity of the ground-state of the FeMo cofactor of nitrogenase as relevant to quantum simulations
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January 2019 |
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Rank-one basis made from matrix-product states for a low-rank approximation of molecular aggregates
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August 2019 |
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The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges
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January 2020 |
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Computing vibrational eigenstates with tree tensor network states (TTNS)
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November 2019 |
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Recent developments in the P y SCF program package
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July 2020 |
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The performance of phaseless auxiliary-field quantum Monte Carlo on the ground state electronic energy of benzene
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September 2020 |
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The performance of CIPSI on the ground state electronic energy of benzene
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November 2020 |
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Low communication high performance ab initio density matrix renormalization group algorithms
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June 2021 |
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The CIPT2 method: Coupling of multi-reference configuration interaction and multi-reference perturbation theory. Application to the chromium dimer
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November 2004 |
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Multireference electron correlation methods with density matrix renormalisation group reference functions
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October 2013 |
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Real-space renormalisation-group study of the one-dimensional Hubbard model
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February 1981 |
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Expressibility of comb tensor network states (CTNS) for the P-cluster and the FeMo-cofactor of nitrogenase
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February 2021 |
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Quantum-information analysis of electronic states of different molecular structures
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January 2011 |
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Density-matrix algorithms for quantum renormalization groups
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Density matrix renormalization group algorithms with a single center site
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Strictly single-site DMRG algorithm with subspace expansion
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Cluster-based mean-field and perturbative description of strongly correlated fermion systems: Application to the one- and two-dimensional Hubbard model
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August 2015 |
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Comb tensor networks
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June 2019 |
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Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory
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Real-space quantum renormalization groups
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Density matrix formulation for quantum renormalization groups
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Accurate many-body electronic structure near the basis set limit: Application to the chromium dimer
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Localized Atomic and Molecular Orbitals
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Tensor Decompositions and Applications
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The density matrix renormalization group for ab initio quantum chemistry
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The Density Matrix Renormalization Group in Quantum Chemistry
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May 2011 |
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AN IMPROVED EMPIRICAL POTENTIAL FOR THE HIGHLY MULTI-REFERENCE SEXTUPLY BONDED TRANSITION METAL BENCHAMRK MOLECULE Cr2
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conference
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June 2016 |
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The seniority quantum number in Tensor Network States
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January 2021 |