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Journal Articles

Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br)

John J. Determan, Angela K. Wilson

J. Chem. Phys. 160, 084105 (2024)

https://doi.org/10.1063/5.0176964

Published: February 2024

View article titled, Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br)

Includes: Supplementary data

Journal Articles

Transferability of atomic energies from alchemical decomposition

Michael J. Sahre, Guido Falk von Rudorff, Philipp Marquetand, O. Anatole von Lilienfeld

J. Chem. Phys. 160, 054106 (2024)

https://doi.org/10.1063/5.0187298

Published: February 2024

View article titled, Transferability of atomic energies from alchemical decomposition

Includes: Supplementary data

Journal Articles

Stress and heat flux via automatic differentiation

Marcel F. Langer, J. Thorben Frank, Florian Knoop

J. Chem. Phys. 159, 174105 (2023)

https://doi.org/10.1063/5.0155760

Published: November 2023

View article titled, Stress and heat flux via automatic differentiation

Includes: Supplementary data

Journal Articles

Self-consistent implementation of locally scaled self-interaction-correction method

Yoh Yamamoto, Tunna Baruah, Po-Hao Chang, Selim Romero, Rajendra R. Zope

J. Chem. Phys. 158, 064114 (2023)

https://doi.org/10.1063/5.0130436

Published: February 2023

View article titled, Self-consistent implementation of locally scaled self-interaction-correction method

Includes: Supplementary data

Journal Articles

A Hessian-based assessment of atomic forces for training machine learning interatomic potentials

Marius Herbold, Jörg Behler

J. Chem. Phys. 156, 114106 (2022)

https://doi.org/10.1063/5.0082952

Published: March 2022

View article titled, A Hessian-based assessment of atomic forces for training machine learning interatomic potentials

Includes: Supplementary data

Journal Articles

Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights

Moritz Brütting, Hilke Bahmann, Stephan Kümmel

J. Chem. Phys. 156, 104109 (2022)

https://doi.org/10.1063/5.0082957

Published: March 2022

View article titled, Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights

Includes: Supplementary data

Journal Articles

Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory

Shah Tanvir ur Rahman Chowdhury, John P. Perdew

J. Chem. Phys. 155, 234110 (2021)

https://doi.org/10.1063/5.0072020

Published: December 2021

View article titled, Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory

Journal Articles

Analysis of atomic Pauli potentials and their large-Z limit

Jeremy J. Redd, Antonio C. Cancio

J. Chem. Phys. 155, 134112 (2021)

https://doi.org/10.1063/5.0059283

Published: October 2021

View article titled, Analysis of atomic Pauli potentials and their large-Z limit

Includes: Supplementary data

Journal Articles

Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets

Kai Guther, Aron J. Cohen, Hongjun Luo, Ali Alavi

J. Chem. Phys. 155, 011102 (2021)

https://doi.org/10.1063/5.0055575

Published: July 2021

View article titled, Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets

Includes: Supplementary data

Journal Articles

Compact atomic descriptors enable accurate predictions via linear models

Claudio Zeni, Kevin Rossi, Aldo Glielmo, Stefano de Gironcoli

J. Chem. Phys. 154, 224112 (2021)

https://doi.org/10.1063/5.0052961

Published: June 2021

View article titled, Compact atomic descriptors enable accurate predictions via linear models

Includes: Supplementary data

Journal Articles

Electronic states of NaLi molecule: Benchmark results with Fock space coupled cluster approach

Monika Musiał, Stanisław A. Kucharski, Anna Bewicz, Patrycja Skupin, Magdalena Tomanek

J. Chem. Phys. 154, 054109 (2021)

https://doi.org/10.1063/5.0037441

Published: February 2021

View article titled, Electronic states of NaLi molecule: Benchmark results with Fock space coupled cluster approach

Includes: Supplementary data

Journal Articles

Mean-field density matrix decompositions

Janus J. Eriksen

J. Chem. Phys. 153, 214109 (2020)

https://doi.org/10.1063/5.0030764

Published: December 2020

View article titled, Mean-field density matrix decompositions

Includes: Supplementary data

Journal Articles

Liquid to crystal Si growth simulation using machine learning force field

Ling Miao, Lin-Wang Wang

J. Chem. Phys. 153, 074501 (2020)

https://doi.org/10.1063/5.0011163

Published: August 2020

View article titled, Liquid to crystal Si growth simulation using machine learning force field

Includes: Supplementary data

Journal Articles

Creating Gaussian process regression models for molecular simulations using adaptive sampling

Matthew J. Burn, Paul L. A. Popelier

J. Chem. Phys. 153, 054111 (2020)

https://doi.org/10.1063/5.0017887

Published: August 2020

View article titled, Creating Gaussian process regression models for molecular simulations using adaptive sampling

Includes: Supplementary data

Journal Articles

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

Zachary L. Glick, Derek P. Metcalf, Alexios Koutsoukas, Steven A. Spronk, Daniel L. Cheney, C. David Sherrill

J. Chem. Phys. 153, 044112 (2020)

https://doi.org/10.1063/5.0011521

Published: July 2020

View article titled, AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

Includes: Supplementary data

Journal Articles

Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions

Yoh Yamamoto, Selim Romero, Tunna Baruah, Rajendra R. Zope

J. Chem. Phys. 152, 174112 (2020)

https://doi.org/10.1063/5.0004738

Published: May 2020

View article titled, Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions

Journal Articles

Response to “Comment on ‘Regularized SCAN functional’” [J. Chem. Phys. 151, 207101 (2019)]

Albert P. Bartók, Jonathan R. Yates

J. Chem. Phys. 151, 207102 (2019)

https://doi.org/10.1063/1.5128484

Published: November 2019

View article titled, Response to “Comment on ‘Regularized SCAN functional’” [J. Chem. Phys. 151, 207101 (2019)]

Journal Articles

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Yoh Yamamoto, Carlos M. Diaz, Luis Basurto, Koblar A. Jackson, Tunna Baruah, Rajendra R. Zope

J. Chem. Phys. 151, 154105 (2019)

https://doi.org/10.1063/1.5120532

Published: October 2019

View article titled, Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Includes: Supplementary data

Journal Articles

Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)

Andrew Mahler, John J. Determan, Angela K. Wilson

J. Chem. Phys. 151, 064110 (2019)

https://doi.org/10.1063/1.5113873

Published: August 2019

View article titled, Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)

Includes: Supplementary data

Journal Articles

Similarity transformation of the electronic Schrödinger equation via Jastrow factorization

Aron J. Cohen, Hongjun Luo, Kai Guther, Werner Dobrautz, David P. Tew, Ali Alavi

J. Chem. Phys. 151, 061101 (2019)

https://doi.org/10.1063/1.5116024

Published: August 2019

View article titled, Similarity transformation of the electronic Schrödinger equation via Jastrow factorization

Includes: Supplementary data

NARROW

Topics

Correlation consistent basis sets designed for density functional theory: Third-row atoms (Ga–Br)

Transferability of atomic energies from alchemical decomposition

Stress and heat flux via automatic differentiation

Self-consistent implementation of locally scaled self-interaction-correction method

A Hessian-based assessment of atomic forces for training machine learning interatomic potentials

Hybrid functionals with local range separation: Accurate atomization energies and reaction barrier heights

Spherical vs non-spherical and symmetry-preserving vs symmetry-breaking densities of open-shell atoms in density functional theory

Analysis of atomic Pauli potentials and their large-Z limit

Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets

Compact atomic descriptors enable accurate predictions via linear models

Electronic states of NaLi molecule: Benchmark results with Fock space coupled cluster approach

Mean-field density matrix decompositions

Liquid to crystal Si growth simulation using machine learning force field

Creating Gaussian process regression models for molecular simulations using adaptive sampling

AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials

Improvements in the orbitalwise scaling down of Perdew–Zunger self-interaction correction in many-electron regions

Response to “Comment on ‘Regularized SCAN functional’” [J. Chem. Phys. 151, 207101 (2019)]

Fermi-Löwdin orbital self-interaction correction using the strongly constrained and appropriately normed meta-GGA functional

Correlation consistent basis sets designed for density functional theory: Second-row (Al-Ar)

Similarity transformation of the electronic Schrödinger equation via Jastrow factorization

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