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Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4176-4182

2018

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A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

Journal of chemical theory and computation, 2018-08, Vol.14 (8), p.4360-4379

2018

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Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions

The Journal of chemical physics, 2015-01, Vol.142 (4), p.044115-044115

2015

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Selected configuration interaction dressed by perturbation

The Journal of chemical physics, 2018-08, Vol.149 (6), p.064103-064103

2018

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Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory

The Journal of chemical physics, 2017-07, Vol.147 (3), p.034101-034101

2017

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The performance of CIPSI on the ground state electronic energy of benzene

The Journal of chemical physics, 2020-11, Vol.153 (17), p.176101-176101

2020

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Modified Expression for the Hamiltonian Expectation Value Exploiting the Short-Range Behavior of the Wave Function

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-06, Vol.128 (24), p.4923-4935

2024

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Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection

Journal of computational chemistry, 2024-05

2024

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Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo

Results in Chemistry, 2019-01, Vol.1 (C), p.100002, Article 100002

2019

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The effect of uncertainty on building blocks in molecules

The Journal of chemical physics, 2022-06, Vol.156 (23), p.234302-234302

2022

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A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding

Journal of chemical theory and computation, 2014-06, Vol.10 (6), p.2344-2354

2014

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Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries

Journal of chemical theory and computation, 2019-09, Vol.15 (9), p.4896-4906

2019

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Optimization of Large Determinant Expansions in Quantum Monte Carlo

Journal of chemical theory and computation, 2022-09, Vol.18 (9), p.5325-5336

2022

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The Quest for Highly Accurate Excitation Energies: A Computational Perspective

The journal of physical chemistry letters, 2020-03, Vol.11 (6), p.2374-2383

2020

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Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor

The Journal of chemical physics, 2023-06, Vol.159 (11)

2023

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Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation

Journal of chemical theory and computation, 2023-08, Vol.19 (15), p.4883-4896

2023

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Extension of selected configuration interaction for transcorrelated methods

The Journal of chemical physics, 2022-10, Vol.157 (13), p.134107-134107

2022

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Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

Journal of chemical theory and computation, 2021-06, Vol.17 (6), p.3426-3434

2021

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Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

The Journal of chemical physics, 2016-04, Vol.144 (15), p.151103-151103

2016

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Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Journal of chemical theory and computation, 2020-06, Vol.16 (6), p.3720-3736

2020

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Simple and efficient approach to the optimization of correlated wave functions

Physical review. B, Condensed matter and materials physics, 2006-06, Vol.73 (24), Article 241101

2006

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A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

Journal of chemical theory and computation, 2020-03, Vol.16 (3), p.1711-1741

2020

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Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

The Journal of chemical physics, 2023-09, Vol.159 (11)

2023

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Quantum Monte Carlo with very large multideterminant wavefunctions

Journal of computational chemistry, 2016-07, Vol.37 (20), p.1866-1875

2016

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Reference Energies for Double Excitations

Journal of chemical theory and computation, 2019-03, Vol.15 (3), p.1939-1956

2019

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Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo

A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions

Selected configuration interaction dressed by perturbation

Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory

The performance of CIPSI on the ground state electronic energy of benzene

Modified Expression for the Hamiltonian Expectation Value Exploiting the Short-Range Behavior of the Wave Function

Exploring the role of mean-field potentials and short-range wave function behavior in the adiabatic connection

Influence of pseudopotentials on excitation energies from selected configuration interaction and diffusion Monte Carlo

The effect of uncertainty on building blocks in molecules

A Sparse Self-Consistent Field Algorithm and Its Parallel Implementation: Application to Density-Functional-Based Tight Binding

Excited States with Selected Configuration Interaction-Quantum Monte Carlo: Chemically Accurate Excitation Energies and Geometries

Optimization of Large Determinant Expansions in Quantum Monte Carlo

The Quest for Highly Accurate Excitation Energies: A Computational Perspective

Transcorrelated selected configuration interaction in a bi-orthonormal basis and a cheap three-body correlation factor

Biorthonormal Orbital Optimization with a Cheap Core-Electron-Free Three-Body Correlation Factor for Quantum Monte Carlo and Transcorrelation

Extension of selected configuration interaction for transcorrelated methods

Tailoring CIPSI Expansions for QMC Calculations of Electronic Excitations: The Case Study of Thiophene

Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule

Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

Simple and efficient approach to the optimization of correlated wave functions

A Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Medium Sized Molecules

Transcorrelated selected configuration interaction in a bi-orthonormal basis and with a cheap three-body correlation factor

Quantum Monte Carlo with very large multideterminant wavefunctions

Reference Energies for Double Excitations

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