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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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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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Improved Modularity and New Features in ipie: Towards Even Larger AFQMC Calculations on CPUs and GPUs at Zero and Finite Temperatures

The Journal of chemical physics, 2024-06, Vol.161 (16)

2024

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A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Chemical physics, 2021-11, Vol.554 (C)

2021

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Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures

The Journal of chemical physics, 2024-10, Vol.161 (16)

2024

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Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

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

2015

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

Journal of chemical theory and computation, 2020-01, Vol.16 (3), p.1711-1741

2020

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Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

The Journal of chemical physics, 2020-11, Vol.153 (18)

2020

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Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids

The Journal of chemical physics, 2020-11, Vol.153 (18)

2020

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Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl 2 Molecule

Journal of chemical theory and computation, 2014-12, Vol.10 (12), p.5286-5296

2014

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Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O 2 (X 3 Σ g − ) + O 2 (X 3 Σ g − ) ⇆ O 4 Reaction Using the Electron Pair Localization Function

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2009-08, Vol.113 (31), p.9014-9021

2009

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Multireference quantum Monte Carlo study of the O4 molecule

Physical review letters, 2007-10, Vol.99 (15), p.153001-153001

2007

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On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study

The Journal of chemical physics, 2011-09, Vol.135 (10), p.104311-104311

2011

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Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Journal of computational chemistry, 2014-03, Vol.35 (8), p.611-621

2014

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Spin-driven activation of dioxygen in various metalloenzymes and their inspired models

Journal of computational chemistry, 2011-04, Vol.32 (6), p.1178-1182

2011

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What is the Number of Electrons in a Spatial Domain?

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, 2013

2013

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INVESTIGATING THE VOLUME MAXIMIZING THE PROBABILITY OF FINDING ν ELECTRONS FROM VARIATIONAL MONTE CARLO DATA

Journal of theoretical & computational chemistry, 2005-06, Vol.4 (2), p.397-409

SCEMAMA, ANTHONY

2005

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Cloning of somatolactin a and β cDNAs in zebrafish and phylogenetic analysis of two distinct somatolactin subtypes in fish

Journal of endocrinology, 2004, Vol.182 (3), p.509-518

2004

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

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

Improved Modularity and New Features in ipie: Towards Even Larger AFQMC Calculations on CPUs and GPUs at Zero and Finite Temperatures

A quantum Monte Carlo study of systems with effective core potentials and node nonlinearities

Improved modularity and new features in ipie: Toward even larger AFQMC calculations on CPUs and GPUs at zero and finite temperatures

Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F{sub 2} using selected configuration interaction trial wavefunctions

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

Toward a systematic improvement of the fixed-node approximation in diffusion Monte Carlo for solids—A case study in diamond

Towards a Systematic Improvement of the Fixed-Node Approximation in Diffusion Monte Carlo for Solids

Spin Density Distribution in Open-Shell Transition Metal Systems: A Comparative Post-Hartree–Fock, Density Functional Theory, and Quantum Monte Carlo Study of the CuCl 2 Molecule

Bond Breaking and Bond Making in Tetraoxygen: Analysis of the O 2 (X 3 Σ g − ) + O 2 (X 3 Σ g − ) ⇆ O 4 Reaction Using the Electron Pair Localization Function

Multireference quantum Monte Carlo study of the O4 molecule

On the stability of Be3: a benchmark complete active space self-consistent field + averaged quadratic coupled cluster study

Code interoperability and standard data formats in quantum chemistry and quantum dynamics: The Q5/D5Cost data model

Spin-driven activation of dioxygen in various metalloenzymes and their inspired models

What is the Number of Electrons in a Spatial Domain?

Pre-exascale Architectures: OpenPOWER Performance and Usability Assessment for French Scientific Community

INVESTIGATING THE VOLUME MAXIMIZING THE PROBABILITY OF FINDING ν ELECTRONS FROM VARIATIONAL MONTE CARLO DATA

Cloning of somatolactin a and β cDNAs in zebrafish and phylogenetic analysis of two distinct somatolactin subtypes in fish

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