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Full optimization of Jastrow–Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
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Accurate nonrelativistic ground-state energies of 3 d transition metal atoms
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P y SCF: the Python-based simulations of chemistry framework : The PySCF program
- Sun, Qiming; Berkelbach, Timothy C.; Blunt, Nick S.
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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 |
Compact and accurate valence bond functions with different orbitals for different configurations: application to the two-configuration description of F2
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Quantum Monte Carlo study of the ground state and low-lying excited states of the scandium dimer
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May 2008 |
A quantum Monte Carlo study of electron correlation in transition metal oxygen molecules
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Diffusion Monte Carlo for Accurate Dissociation Energies of 3d Transition Metal Containing Molecules
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May 2016 |
Generalized valence bond description of bonding in low-lying states of molecules
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November 1973 |
Quantum Monte Carlo ionization potential and electron affinity for transition metal atoms
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February 2013 |
Quantum Monte Carlo with Jastrow-valence-bond wave functions
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February 2011 |
Compact wavefunctions from compressed imaginary time evolution
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January 2015 |
Energetics and dipole moment of transition metal monoxides by quantum Monte Carlo
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January 2007 |
A Valence Bond Study of the Bonding in First Row Transition Metal Hydride Cations: What Energetic Role Does Covalency Play? †
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February 2000 |
Essentially exact ground-state calculations by superpositions of nonorthogonal Slater determinants
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May 2013 |
Multi-component symmetry-projected approach for molecular ground state correlations
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November 2013 |
Optimization of quantum Monte Carlo wave functions by energy minimization
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February 2007 |
Alleviation of the Fermion-Sign Problem by Optimization of Many-Body Wave Functions
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March 2007 |
Energy-consistent pseudopotentials for quantum Monte Carlo calculations
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June 2007 |
QWalk: A quantum Monte Carlo program for electronic structure
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May 2009 |
Many-body wave functions approximated by the superposition of spin-projected nonorthogonal Slater determinants in the resonating Hartree-Fock method
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January 2004 |
Towards accurate all-electron quantum Monte Carlo calculations of transition-metal systems: Spectroscopy of the copper atom
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September 2005 |
Low-energy spectrum of iron–sulfur clusters directly from many-particle quantum mechanics
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August 2014 |
Symmetry-projected wave functions in quantum Monte Carlo calculations
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March 2014 |
Energy-consistent small-core pseudopotentials for 3d-transition metals adapted to quantum Monte Carlo calculations
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October 2008 |
Potential energy curves for Mo 2 : multi-component symmetry-projected Hartree–Fock and beyond
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January 2014 |
Compact valence bond functions with breathing orbitals: Application to the bond dissociation energies of F 2 and FH
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October 1994 |
Quantum Monte Carlo simulations of solids
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January 2001 |
Linear superposition of optimized non-orthogonal Slater determinants for singlet states
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September 1993 |
Simple formalism for efficient derivatives and multi-determinant expansions in quantum Monte Carlo
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May 2016 |
The valence states of C2: A configuration interaction study
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January 1979 |
QWalk: A Quantum Monte Carlo Program for Electronic Structure
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preprint
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January 2007 |
Full optimization of Jastrow-Slater wave functions with application to the first-row atoms and homonuclear diatomic molecules
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text
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January 2008 |
Quantum Monte Carlo with Jastrow-valence-bond wave functions
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text
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January 2011 |
Multi-component symmetry-projected approach for molecular ground state correlations
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text
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January 2013 |
Symmetry-projected Wave Functions in Quantum Monte Carlo Calculations
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text
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January 2014 |
Auxiliary-field quantum Monte Carlo study of TiO and MnO molecules
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text
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January 2005 |
Alleviation of the Fermion-sign problem by optimization of many-body wave functions
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text
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January 2006 |
Orbital Optimization in the Resonating Hartree-Fock Approximation and Its Application to the One Dimensional Hubbard Model
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May 1993 |