An Undulatory Theory of the Mechanics of Atoms and Molecules
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journal
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December 1926 |
Fermion Monte Carlo without fixed nodes: A game of life, death, and annihilation in Slater determinant space
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January 2009 |
Stochastic Coupled Cluster Theory
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December 2010 |
Ab initio computations of molecular systems by the auxiliary-field quantum Monte Carlo method
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May 2018 |
Communication: Approaching exact quantum chemistry by cluster analysis of full configuration interaction quantum Monte Carlo wave functions
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October 2018 |
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime
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August 2018 |
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime
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August 2019 |
Unbiasing the initiator approximation in full configuration interaction quantum Monte Carlo
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December 2019 |
Important configurations in configuration interaction and coupled-cluster wave functions
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August 2005 |
A priori identification of configurational deadwood
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February 2009 |
Using perturbatively selected configuration interaction in quantum Monte Carlo calculations
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September 2013 |
Compressive sampling in configuration interaction wavefunctions
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January 2015 |
Efficient Heat-Bath Sampling in Fock Space
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March 2016 |
Excited states using semistochastic heat-bath configuration interaction
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October 2017 |
Semistochastic Heat-Bath Configuration Interaction Method: Selected Configuration Interaction with Semistochastic Perturbation Theory
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March 2017 |
Adaptive multiconfigurational wave functions
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March 2014 |
iCI: Iterative CI toward full CI
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January 2016 |
A deterministic alternative to the full configuration interaction quantum Monte Carlo method
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July 2016 |
Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method
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March 2020 |
Energy-based truncation of multi-determinant wavefunctions in quantum Monte Carlo
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April 2017 |
Incremental full configuration interaction
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March 2017 |
Selected configuration interaction method using sampled first-order corrections to wave functions
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July 2017 |
Selected configuration interaction dressed by perturbation
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August 2018 |
Iterative perturbation calculations of ground and excited state energies from multiconfigurational zeroth‐order wavefunctions
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June 1973 |
Approaching chemical accuracy using full configuration-interaction quantum Monte Carlo: A study of ionization potentials
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May 2010 |
Communications: Survival of the fittest: Accelerating convergence in full configuration-interaction quantum Monte Carlo
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January 2010 |
Full Configuration Interaction Excitations of Ethene and Butadiene: Resolution of an Ancient Question
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September 2012 |
Excited States of Methylene, Polyenes, and Ozone from Heat-Bath Configuration Interaction
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February 2018 |
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
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June 2018 |
Reference Energies for Double Excitations
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January 2019 |
A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules
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January 2020 |
Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals
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May 2020 |
Direct Comparison of Many-Body Methods for Realistic Electronic Hamiltonians
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February 2020 |
Convergence of an improved CIPSI algorithm
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February 1983 |
Multi-state effective Hamiltonian and size-consistency corrections in stochastic configuration interactions
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December 2017 |
Basis convergence of range-separated density-functional theory
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February 2015 |
Curing basis-set convergence of wave-function theory using density-functional theory: A systematically improvable approach
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November 2018 |
A Density-Based Basis-Set Correction for Wave Function Theory
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May 2019 |
A basis-set error correction based on density-functional theory for strongly correlated molecular systems
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May 2020 |
Perspective: Fifty years of density-functional theory in chemical physics
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May 2014 |
Quantum Monte Carlo simulations of solids
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January 2001 |
Quantum Monte Carlo and Related Approaches
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December 2011 |
Variational and diffusion quantum Monte Carlo calculations with the CASINO code
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April 2020 |
Fixed‐node quantum Monte Carlo for molecules a) b)
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December 1982 |
Fermion nodes
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June 1991 |
Quantum Monte Carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond
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January 2013 |
QMCPACK : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
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April 2018 |
QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo
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May 2020 |
Simple and efficient approach to the optimization of correlated wave functions
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June 2006 |
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions
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March 2007 |
Optimization of quantum Monte Carlo wave functions by energy minimization
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February 2007 |
Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
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May 2008 |
Approaching chemical accuracy with quantum Monte Carlo
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March 2012 |
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy
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January 2014 |
Benchmark quantum Monte Carlo calculations
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July 2002 |
A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples
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February 1982 |
How Important is Orbital Choice in Single-Determinant Diffusion Quantum Monte Carlo Calculations?
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June 2012 |
Performance of the Diffusion Quantum Monte Carlo Method with a Single-Slater-Jastrow Trial Wavefunction Using Natural Orbitals and Density Functional Theory Orbitals on Atomization Energies of the Gaussian-2 Set
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April 2019 |
Optimal orbitals from energy fluctuations in correlated wave functions
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February 2000 |
Full Wave Function Optimization with Quantum Monte Carlo and Its Effect on the Dissociation Energy of FeS
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August 2017 |
Full Wave Function Optimization with Quantum Monte Carlo—A Study of the Dissociation Energies of ZnO, FeO, FeH, and CrS
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August 2019 |
Nodal surfaces and interdimensional degeneracies
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June 2015 |
Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F 2 using selected configuration interaction trial wavefunctions
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January 2015 |
Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule
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April 2016 |
Accurate nonrelativistic ground-state energies of 3 d transition metal atoms
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December 2014 |
Quantum Monte Carlo with very large multideterminant wavefunctions
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June 2016 |
Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of FeS
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January 2018 |
Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes
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July 2018 |
Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo
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January 2019 |
Quantum Monte Carlo with reoptimised perturbatively selected configuration-interaction wave functions
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February 2016 |
Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo
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June 2018 |
Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries
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July 2019 |
Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs
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April 2019 |
Universal variational functionals of electron densities, first-order density matrices, and natural spin-orbitals and solution of the v-representability problem
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December 1979 |
Density functionals for coulomb systems
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September 1983 |
Convergence acceleration of iterative sequences. the case of scf iteration
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July 1980 |
ImprovedSCF convergence acceleration
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January 1982 |
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
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June 2007 |
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations
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October 2008 |
An efficient reformulation of the closed‐shell coupled cluster single and double excitation (CCSD) equations
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December 1988 |
Is coupled cluster singles and doubles (CCSD) more computationally intensive than quadratic configuration interaction (QCISD)?
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April 1989 |
Short-range exchange-correlation energy of a uniform electron gas with modified electron-electron interaction
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January 2004 |
A short-range gradient-corrected spin density functional in combination with long-range coupled-cluster methods: Application to alkali-metal rare-gas dimers
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October 2006 |
Short-range exchange and correlation energy density functionals: Beyond the local-density approximation
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January 2005 |
A short-range gradient-corrected density functional in long-range coupled-cluster calculations for rare gas dimers
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January 2005 |
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias
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October 2019 |
A Condition to Remove the Indeterminacy in Interelectronic Correlation Functions
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March 1969 |
The Determination of Energies and Wavefunctions with Full Electronic Correlation
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April 1969 |
A Calculation for the Energies and Wavefunctions for States of Neon with Full Electronic Correlation Accuracy
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April 1969 |
A feasible transcorrelated method for treating electronic cusps using a frozen Gaussian geminal
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November 2000 |
Variational transcorrelated method
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October 2010 |
Canonical transcorrelated theory with projected Slater-type geminals
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February 2012 |
Similarity transformation of the electronic Schrödinger equation via Jastrow factorization
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August 2019 |
On the eigenfunctions of many-particle systems in quantum mechanics
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January 1957 |
Cusp Conditions for Molecular Wavefunctions
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July 1966 |
Gaussian‐1 theory: A general procedure for prediction of molecular energies
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May 1989 |
Gaussian‐1 theory of molecular energies for second‐row compounds
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August 1990 |
Rationale for mixing exact exchange with density functional approximations
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December 1996 |
Density‐functional thermochemistry. III. The role of exact exchange
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April 1993 |
Reliable Prediction of Charge Transfer Excitations in Molecular Complexes Using Time-Dependent Density Functional Theory
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March 2009 |
Using optimally tuned range separated hybrid functionals in ground-state calculations: Consequences and caveats
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May 2013 |
Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals
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April 2012 |
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory
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February 1991 |
Explicitly Correlated Electrons in Molecules
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December 2011 |
Zero Monte Carlo error or quantum mechanics is easier
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January 1977 |
Explicitly correlated second order perturbation theory: Introduction of a rational generator and numerical quadratures
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January 2004 |