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Journal Articles

Construct exchange-correlation functional via machine learning

Jiang Wu, Sai-Mang Pun, Xiao Zheng, GuanHua Chen

J. Chem. Phys. 159, 090901 (2023)

https://doi.org/10.1063/5.0150587

Published: September 2023

View article titled, Construct exchange-correlation functional via machine learning

Journal Articles

The application of the SCAN density functional to color centers in diamond

Marek Maciaszek, Vytautas Žalandauskas, Rokas Silkinis, Audrius Alkauskas, Lukas Razinkovas

J. Chem. Phys. 159, 084708 (2023)

https://doi.org/10.1063/5.0154319

Published: August 2023

View article titled, The application of the SCAN density functional to color centers in diamond

Includes: Supplementary data

Journal Articles

Computing photoionization spectra in Gaussian basis sets

Ivan Duchemin, Antoine Levitt

J. Chem. Phys. 159, 084109 (2023)

https://doi.org/10.1063/5.0160074

Published: August 2023

View article titled, Computing photoionization spectra in Gaussian basis sets

Journal Articles

Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies

Roshan Khatri, Barry D. Dunietz

J. Chem. Phys. 159, 071103 (2023)

https://doi.org/10.1063/5.0153756

Published: August 2023

View article titled, Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies

Includes: Supplementary data

Journal Articles

Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

Austin O. Atsango, Tobias Morawietz, Ondrej Marsalek, Thomas E. Markland

J. Chem. Phys. 159, 074101 (2023)

https://doi.org/10.1063/5.0162066

Published: August 2023

View article titled, Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

Includes: Supplementary data

Journal Articles

Toward more accurate surface properties of ceria using many-body perturbation theory

Ziyang Wei, George Yan, Philippe Sautet

J. Chem. Phys. 159, 054708 (2023)

https://doi.org/10.1063/5.0161084

Published: August 2023

View article titled, Toward more accurate surface properties of ceria using many-body perturbation theory

Includes: Supplementary data

Journal Articles

Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states

Max Kehry, Wim Klopper, Christof Holzer

J. Chem. Phys. 159, 044116 (2023)

https://doi.org/10.1063/5.0160265

Published: July 2023

View article titled, Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states

Includes: Supplementary data

Journal Articles

Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory

Pablo G. Lustemberg, Chengwu Yang, Yuemin Wang, Christof Wöll, M. Verónica Ganduglia-Pirovano

J. Chem. Phys. 159, 034704 (2023)

https://doi.org/10.1063/5.0153745

Published: July 2023

View article titled, Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory

Includes: Supplementary data

Journal Articles

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures

Anirban Chandra, Troy Loeffler, Henry Chan, Xiaoyu Wang, G. B. Stephenson, Michael J. Servis, Subramanian K. R. S. Sankaranarayanan

J. Chem. Phys. 159, 024114 (2023)

https://doi.org/10.1063/5.0151050

Published: July 2023

View article titled, Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures

Includes: Supplementary data

Journal Articles

Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory

Qiming Sun

J. Chem. Phys. 159, 024108 (2023)

https://doi.org/10.1063/5.0155815

Published: July 2023

View article titled, Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory

Journal Articles

Dissecting the ingredients of optimally tuned range-separated hybrid models for reliable description of non-adiabatic couplings

Tahereh Izadkhast, Mojtaba Alipour

J. Chem. Phys. 159, 024304 (2023)

https://doi.org/10.1063/5.0156532

Published: July 2023

View article titled, Dissecting the ingredients of optimally tuned range-separated hybrid models for reliable description of non-adiabatic couplings

Includes: Supplementary data

Journal Articles

Strong-correlation density functionals made simple

Artur Wodyński, Alexei V. Arbuznikov, Martin Kaupp

J. Chem. Phys. 158, 244117 (2023)

https://doi.org/10.1063/5.0153463

Published: June 2023

View article titled, Strong-correlation density functionals made simple

Includes: Supplementary data

Journal Articles

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

Jiashu Liang, Xintian Feng, Xiao Liu, Martin Head-Gordon

J. Chem. Phys. 158, 204109 (2023)

https://doi.org/10.1063/5.0152838

Published: May 2023

View article titled, Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

Includes: Supplementary data

Journal Articles

Delocalized electronic excitations and their role in directional charge transfer in the reaction center of Rhodobacter sphaeroides

Sabrina Volpert, Zohreh Hashemi, Johannes M. Foerster, Mario R. G. Marques, Ingo Schelter, Stephan Kümmel, Linn Leppert

J. Chem. Phys. 158, 195102 (2023)

https://doi.org/10.1063/5.0139691

Published: May 2023

View article titled, Delocalized electronic excitations and their role in directional charge transfer in the reaction center of <em>Rhodobacter sphaeroides</em>

Includes: Supplementary data

Journal Articles

Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Saeid Abedi, Mahdi Tarighi Ahmadpour, Samira Baninajarian, Hamideh Kahnouji, S. Javad Hashemifar, Zhong-Kang Han, Sergey V. Levchenko

J. Chem. Phys. 158, 184109 (2023)

https://doi.org/10.1063/5.0138775

Published: May 2023

View article titled, Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Includes: Supplementary data

Journal Articles

Complexity reduction in density functional theory: Locality in space and energy

William Dawson, Eisuke Kawashima, Laura E. Ratcliff, Muneaki Kamiya, Luigi Genovese, Takahito Nakajima

J. Chem. Phys. 158, 164114 (2023)

https://doi.org/10.1063/5.0142652

Published: April 2023

View article titled, Complexity reduction in density functional theory: Locality in space and energy

Includes: Supplementary data

Journal Articles

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Sheng Chen, Kai Wu, Wei Hu, Jinlong Yang

J. Chem. Phys. 158, 134106 (2023)

https://doi.org/10.1063/5.0140101

Published: April 2023

View article titled, Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

Includes: Supplementary data

Journal Articles

On the self-consistency of DFT-1/2

Hanli Cui, Shengxin Yang, Kan-Hao Xue, Jinhai Huang, Xiangshui Miao

J. Chem. Phys. 158, 094103 (2023)

https://doi.org/10.1063/5.0137534

Published: March 2023

View article titled, On the self-consistency of DFT-1/2

Journal Articles

The core ionization energies calculated by delta SCF and Slater’s transition state theory

Kimihiko Hirao, Takahito Nakajima, Bun Chan, Ho-Jin Lee

J. Chem. Phys. 158, 064112 (2023)

https://doi.org/10.1063/5.0140032

Published: February 2023

View article titled, The core ionization energies calculated by delta SCF and Slater’s transition state theory

Journal Articles

Geometries and vibrational frequencies with Kohn–Sham methods using σ-functionals for the correlation energy

Christian Neiss, Steffen Fauser, Andreas Görling

J. Chem. Phys. 158, 044107 (2023)

https://doi.org/10.1063/5.0129524

Published: January 2023

View article titled, Geometries and vibrational frequencies with Kohn–Sham methods using <em>σ</em>-functionals for the correlation energy

NARROW

Topics

Construct exchange-correlation functional via machine learning

The application of the SCAN density functional to color centers in diamond

Computing photoionization spectra in Gaussian basis sets

Polarization consistent dielectric screening in polarizable continuum model calculations of solvation energies

Developing machine-learned potentials to simultaneously capture the dynamics of excess protons and hydroxide ions in classical and path integral simulations

Toward more accurate surface properties of ceria using many-body perturbation theory

Robust relativistic many-body Green’s function based approaches for assessing core ionized and excited states

Vibrational frequencies of CO bound to all three low-index cerium oxide surfaces: A consistent theoretical description of vacancy-induced changes using density functional theory

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures

Exact exchange with range-separated algorithm for thermodynamic limit of periodic Hartree–Fock theory

Dissecting the ingredients of optimally tuned range-separated hybrid models for reliable description of non-adiabatic couplings

Strong-correlation density functionals made simple

Analytical harmonic vibrational frequencies with VV10-containing density functionals: Theory, efficient implementation, and benchmark assessments

Delocalized electronic excitations and their role in directional charge transfer in the reaction center of Rhodobacter sphaeroides

Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps

Complexity reduction in density functional theory: Locality in space and energy

Low-rank approximations for accelerating plane-wave hybrid functional calculations in unrestricted and noncollinear spin density functional theory

On the self-consistency of DFT-1/2

The core ionization energies calculated by delta SCF and Slater’s transition state theory

Geometries and vibrational frequencies with Kohn–Sham methods using σ-functionals for the correlation energy

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