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Journal Articles

Fixed-node diffusion Monte Carlo shows promise for modeling reaction thermochemistry of hydrocarbon-based radicals

Timothy B. Huber, Ralph A. Wheeler

J. Chem. Phys. 161, 034303 (2024)

https://doi.org/10.1063/5.0211903

Published: July 2024

View article titled, Fixed-node diffusion Monte Carlo shows promise for modeling reaction thermochemistry of hydrocarbon-based radicals

Journal Articles

Performance assessment of the effective core potentials under the fermionic neural network: First and second row elements

Mengsa Wang, Yuzhi Zhou, Han Wang

J. Chem. Phys. 160, 204109 (2024)

https://doi.org/10.1063/5.0207853

Published: May 2024

View article titled, Performance assessment of the effective core potentials under the fermionic neural network: First and second row elements

Journal Articles

A new generation of effective core potentials: Selected lanthanides and heavy elements

Haihan Zhou, Benjamin Kincaid, Guangming Wang, Abdulgani Annaberdiyev, Panchapakesan Ganesh, Lubos Mitas

J. Chem. Phys. 160, 084302 (2024)

https://doi.org/10.1063/5.0180057

Published: February 2024

View article titled, A new generation of effective core potentials: Selected lanthanides and heavy elements

Includes: Supplementary data

Journal Articles

Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

Tom Ichibha, Yutaka Nikaido, M. Chandler Bennett, Jaron T. Krogel, Kenta Hongo, Ryo Maezono, Fernando A. Reboredo

J. Chem. Phys. 159, 164114 (2023)

https://doi.org/10.1063/5.0175381

Published: October 2023

View article titled, Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

Includes: Supplementary data

Journal Articles

ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set

Marcel Müller, Andreas Hansen, Stefan Grimme

J. Chem. Phys. 158, 014103 (2023)

https://doi.org/10.1063/5.0133026

Published: January 2023

View article titled, ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set

Includes: Supplementary data

Journal Articles

Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

Benjamin Kincaid, Guangming Wang, Haihan Zhou, Lubos Mitas

J. Chem. Phys. 157, 174307 (2022)

https://doi.org/10.1063/5.0109098

Published: November 2022

View article titled, Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

Includes: Supplementary data

Journal Articles

A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements

Guangming Wang, Benjamin Kincaid, Haihan Zhou, Abdulgani Annaberdiyev, M. Chandler Bennett, Jaron T. Krogel, Lubos Mitas

J. Chem. Phys. 157, 054101 (2022)

https://doi.org/10.1063/5.0087300

Published: August 2022

View article titled, A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements

Includes: Supplementary data

Journal Articles

The efficient calculation of electron impact ionization cross sections with effective core potentials

Vincent Graves, Bridgette Cooper, Jonathan Tennyson

J. Chem. Phys. 154, 114104 (2021)

https://doi.org/10.1063/5.0039465

Published: March 2021

View article titled, The efficient calculation of electron impact ionization cross sections with effective core potentials

Includes: Supplementary data

Journal Articles

Diffusion Monte Carlo method on small boron clusters using single- and multi- determinant–Jastrow trial wavefunctions

Yun Peng, Xiaojun Zhou, Zhifan Wang, Fan Wang

J. Chem. Phys. 154, 024301 (2021)

https://doi.org/10.1063/5.0031051

Published: January 2021

View article titled, Diffusion Monte Carlo method on small boron clusters using single- and multi- determinant–Jastrow trial wavefunctions

Journal Articles

Removing artifacts in polarizable embedding calculations of one- and two-photon absorption spectra of fluorescent proteins

Dawid Grabarek, Tadeusz Andruniów

J. Chem. Phys. 153, 215102 (2020)

https://doi.org/10.1063/5.0023434

Published: December 2020

View article titled, Removing artifacts in polarizable embedding calculations of one- and two-photon absorption spectra of fluorescent proteins

Includes: Supplementary data

Journal Articles

Binding and excitations in Si_xH_y molecular systems using quantum Monte Carlo

Guangming Wang, Abdulgani Annaberdiyev, Lubos Mitas

J. Chem. Phys. 153, 144303 (2020)

https://doi.org/10.1063/5.0022814

Published: October 2020

View article titled, Binding and excitations in SixHy molecular systems using quantum Monte Carlo

Journal Articles

Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo

Jaron T. Krogel, Fernando A. Reboredo

J. Chem. Phys. 153, 104111 (2020)

https://doi.org/10.1063/5.0016778

Published: September 2020

View article titled, Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo

Includes: Supplementary data

Journal Articles

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

J. Chem. Phys. 152, 174105 (2020)

https://doi.org/10.1063/5.0004860

Published: May 2020

View article titled, QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Journal Articles

Polarizabilities, dispersion coefficients, and retardation functions at the complete basis set CCSD limit: From Be to Ba plus Yb

Giorgio Visentin, Alexei A. Buchachenko

J. Chem. Phys. 151, 214302 (2019)

https://doi.org/10.1063/1.5129583

Published: December 2019

View article titled, Polarizabilities, dispersion coefficients, and retardation functions at the complete basis set CCSD limit: From Be to Ba plus Yb

Includes: Supplementary data

Journal Articles

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

Guangming Wang, Abdulgani Annaberdiyev, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, Lubos Mitas

J. Chem. Phys. 151, 144110 (2019)

https://doi.org/10.1063/1.5121006

Published: October 2019

View article titled, A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

Includes: Supplementary data

Journal Articles

Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory

Jacques K. Desmarais, Jean-Pierre Flament, Alessandro Erba

J. Chem. Phys. 151, 074107 (2019)

https://doi.org/10.1063/1.5114901

Published: August 2019

View article titled, Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory

Includes: Supplementary data

Journal Articles

Ab initio interaction potentials of the Ba, Ba⁺ complexes with Ar, Kr, and Xe in the lowest excited states

Dmitry S. Bezrukov, Nadezhda N. Kleshchina, Inna S. Kalinina, Alexei A. Buchachenko

J. Chem. Phys. 150, 064314 (2019)

https://doi.org/10.1063/1.5071457

Published: February 2019

View article titled, Ab initio interaction potentials of the Ba, Ba+ complexes with Ar, Kr, and Xe in the lowest excited states

Includes: Supplementary data

Journal Articles

A new generation of effective core potentials from correlated calculations: 3d transition metal series

Abdulgani Annaberdiyev, Guangming Wang, Cody A. Melton, M. Chandler Bennett, Luke Shulenburger, Lubos Mitas

J. Chem. Phys. 149, 134108 (2018)

https://doi.org/10.1063/1.5040472

Published: October 2018

View article titled, A new generation of effective core potentials from correlated calculations: 3d transition metal series

Includes: Supplementary data

Journal Articles

A new generation of effective core potentials from correlated calculations: 2nd row elements

M. Chandler Bennett, Guangming Wang, Abdulgani Annaberdiyev, Cody A. Melton, Luke Shulenburger, Lubos Mitas

J. Chem. Phys. 149, 104108 (2018)

https://doi.org/10.1063/1.5038135

Published: September 2018

View article titled, A new generation of effective core potentials from correlated calculations: 2nd row elements

Includes: Supplementary data

Journal Articles

A new generation of effective core potentials for correlated calculations

M. Chandler Bennett, Cody A. Melton, Abdulgani Annaberdiyev, Guangming Wang, Luke Shulenburger, Lubos Mitas

J. Chem. Phys. 147, 224106 (2017)

https://doi.org/10.1063/1.4995643

Published: December 2017

View article titled, A new generation of effective core potentials for correlated calculations

Includes: Supplementary data

NARROW

Topics

Fixed-node diffusion Monte Carlo shows promise for modeling reaction thermochemistry of hydrocarbon-based radicals

Performance assessment of the effective core potentials under the fermionic neural network: First and second row elements

A new generation of effective core potentials: Selected lanthanides and heavy elements

Locality error free effective core potentials for 3d transition metal elements developed for the diffusion Monte Carlo method

ωB97X-3c: A composite range-separated hybrid DFT method with a molecule-optimized polarized valence double-ζ basis set

Correlation consistent effective core potentials for late 3d transition metals adapted for plane wave calculations

A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements

The efficient calculation of electron impact ionization cross sections with effective core potentials

Diffusion Monte Carlo method on small boron clusters using single- and multi- determinant–Jastrow trial wavefunctions

Removing artifacts in polarizable embedding calculations of one- and two-photon absorption spectra of fluorescent proteins

Binding and excitations in Si_xH_y molecular systems using quantum Monte Carlo

Hybridizing pseudo-Hamiltonians and non-local pseudopotentials in diffusion Monte Carlo

QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo

Polarizabilities, dispersion coefficients, and retardation functions at the complete basis set CCSD limit: From Be to Ba plus Yb

A new generation of effective core potentials from correlated calculations: 4s and 4p main group elements and first row additions

Spin-orbit coupling from a two-component self-consistent approach. I. Generalized Hartree-Fock theory

Ab initio interaction potentials of the Ba, Ba⁺ complexes with Ar, Kr, and Xe in the lowest excited states

A new generation of effective core potentials from correlated calculations: 3d transition metal series

A new generation of effective core potentials from correlated calculations: 2nd row elements

A new generation of effective core potentials for correlated calculations

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