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Journal Articles

Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy

Aleksei A. Anisimov, Ivan V. Ananyev

J. Chem. Phys. 159, 124113 (2023)

https://doi.org/10.1063/5.0167874

Published: September 2023

View article titled, Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy

Includes: Supplementary data

Journal Articles

Predicting the electronic density response of condensed-phase systems to electric field perturbations

Alan M. Lewis, Paolo Lazzaroni, Mariana Rossi

J. Chem. Phys. 159, 014103 (2023)

https://doi.org/10.1063/5.0154710

Published: July 2023

View article titled, Predicting the electronic density response of condensed-phase systems to electric field perturbations

Includes: Supplementary data

Journal Articles

Size-dependent errors in real-time electron density propagation

Karnamohit Ranka, Christine M. Isborn

J. Chem. Phys. 158, 174102 (2023)

https://doi.org/10.1063/5.0142515

Published: May 2023

View article titled, Size-dependent errors in real-time electron density propagation

Includes: Supplementary data

Journal Articles

The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials

Emanuel Hupf, Florian Kleemiss, Tobias Borrmann, Rumpa Pal, Joanna M. Krzeszczakowska, Magdalena Woińska, Dylan Jayatilaka, Alessandro Genoni, Simon Grabowsky

J. Chem. Phys. 158, 124103 (2023)

https://doi.org/10.1063/5.0138312

Published: March 2023

View article titled, The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials

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

Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

Kosuke Imamura, Daisuke Yokogawa, Masahiro Higashi, Hirofumi Sato

J. Chem. Phys. 157, 204105 (2022)

https://doi.org/10.1063/5.0122326

Published: November 2022

View article titled, Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

Includes: Supplementary data

Journal Articles

Relative energies without electronic perturbations via alchemical integral transform

Simon León Krug, Guido Falk von Rudorff, O. Anatole von Lilienfeld

J. Chem. Phys. 157, 164109 (2022)

https://doi.org/10.1063/5.0111511

Published: October 2022

View article titled, Relative energies without electronic perturbations via alchemical integral transform

Includes: Supplementary data

Journal Articles

Extension of natural reaction orbital approach to multiconfigurational wavefunctions

Shuichi Ebisawa, Takuro Tsutsumi, Tetsuya Taketsugu

J. Chem. Phys. 157, 084118 (2022)

https://doi.org/10.1063/5.0098230

Published: August 2022

View article titled, Extension of natural reaction orbital approach to multiconfigurational wavefunctions

Includes: Supplementary data

Journal Articles

A polarizable fragment density model and its applications

Yingfeng Zhang, Ji Qi, Rui Zhou, Minghui Yang

J. Chem. Phys. 157, 084108 (2022)

https://doi.org/10.1063/5.0101437

Published: August 2022

View article titled, A polarizable fragment density model and its applications

Includes: Supplementary data

Journal Articles

Local charge-displacement analysis: Targeting local charge-flows in complex intermolecular interactions

G. Nottoli, B. Ballotta, S. Rampino

J. Chem. Phys. 157, 084107 (2022)

https://doi.org/10.1063/5.0095142

Published: August 2022

View article titled, Local charge-displacement analysis: Targeting local charge-flows in complex intermolecular interactions

Includes: Supplementary data

Journal Articles

Electron group localization in atoms and molecules

Bernard Silvi, Esmaïl Alikhani

J. Chem. Phys. 156, 244305 (2022)

https://doi.org/10.1063/5.0090142

Published: June 2022

View article titled, Electron group localization in atoms and molecules

Includes: Supplementary data

Journal Articles

Finding critical points and reconstruction of electron densities on grids

Alberto Otero-de-la-Roza

J. Chem. Phys. 156, 224116 (2022)

https://doi.org/10.1063/5.0090232

Published: June 2022

View article titled, Finding critical points and reconstruction of electron densities on grids

Includes: Supplementary data

Journal Articles

Numerically stable inversion approach to construct Kohn–Sham potentials for given electron densities within a Gaussian basis set framework

Jannis Erhard, Egor Trushin, Andreas Görling

J. Chem. Phys. 156, 204124 (2022)

https://doi.org/10.1063/5.0087356

Published: May 2022

View article titled, Numerically stable inversion approach to construct Kohn–Sham potentials for given electron densities within a Gaussian basis set framework

Journal Articles

λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density

Peikun Zheng, Zixi Gan, Chen Zhou, Peifeng Su, Wei Wu

J. Chem. Phys. 156, 204103 (2022)

https://doi.org/10.1063/5.0091592

Published: May 2022

View article titled, λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density

Includes: Supplementary data

Journal Articles

Electronic structure of the solvated benzene radical anion

Krystof Brezina, Vojtech Kostal, Pavel Jungwirth, Ondrej Marsalek

J. Chem. Phys. 156, 014501 (2022)

https://doi.org/10.1063/5.0076115

Published: January 2022

View article titled, Electronic structure of the solvated benzene radical anion

Includes: Supplementary data

Journal Articles

Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method

Carlos M. Diaz, Luis Basurto, Santosh Adhikari, Yoh Yamamoto, Adrienn Ruzsinszky, Tunna Baruah, Rajendra R. Zope

J. Chem. Phys. 155, 064109 (2021)

https://doi.org/10.1063/5.0056561

Published: August 2021

View article titled, Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method

Journal Articles

Structure, energy, and bonding in anionic water tetramers obtained by exhaustive search

Norberto Moreno, Albeiro Restrepo, Cacier Z. Hadad

J. Chem. Phys. 155, 044304 (2021)

https://doi.org/10.1063/5.0056378

Published: July 2021

View article titled, Structure, energy, and bonding in anionic water tetramers obtained by exhaustive search

Includes: Supplementary data

Journal Articles

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Ksenia R. Briling, Alberto Fabrizio, Clemence Corminboeuf

J. Chem. Phys. 155, 024107 (2021)

https://doi.org/10.1063/5.0055393

Published: July 2021

View article titled, Impact of quantum-chemical metrics on the machine learning prediction of electron density

Includes: Supplementary data

Journal Articles

Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution

Naoki Negishi, Daisuke Yokogawa

J. Chem. Phys. 154, 154101 (2021)

https://doi.org/10.1063/5.0046730

Published: April 2021

View article titled, Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution

Journal Articles

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Diptarka Hait, Yu Hsuan Liang, Martin Head-Gordon

J. Chem. Phys. 154, 074109 (2021)

https://doi.org/10.1063/5.0038694

Published: February 2021

View article titled, Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Includes: Supplementary data

NARROW

Topics

Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy

Predicting the electronic density response of condensed-phase systems to electric field perturbations

Size-dependent errors in real-time electron density propagation

The effects of experimentally obtained electron correlation and polarization on electron densities and exchange-correlation potentials

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

Reference interaction site model self-consistent field with constrained spatial electron density approach for nuclear magnetic shielding in solution

Relative energies without electronic perturbations via alchemical integral transform

Extension of natural reaction orbital approach to multiconfigurational wavefunctions

A polarizable fragment density model and its applications

Local charge-displacement analysis: Targeting local charge-flows in complex intermolecular interactions

Electron group localization in atoms and molecules

Finding critical points and reconstruction of electron densities on grids

Numerically stable inversion approach to construct Kohn–Sham potentials for given electron densities within a Gaussian basis set framework

λ-DFVB(U): A hybrid density functional valence bond method based on unpaired electron density

Electronic structure of the solvated benzene radical anion

Self-interaction-corrected Kohn–Sham effective potentials using the density-consistent effective potential method

Structure, energy, and bonding in anionic water tetramers obtained by exhaustive search

Impact of quantum-chemical metrics on the machine learning prediction of electron density

Analytical energy gradient for the second-order Møller–Plesset perturbation theory coupled with the reference interaction site model self-consistent field explicitly including spatial electron density distribution

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

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