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Journal Articles

Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation

Jincheng Yu, Jiachen Li, Tianyu Zhu, Weitao Yang

J. Chem. Phys. 162, 094101 (2025)

https://doi.org/10.1063/5.0251418

Published: March 2025

View article titled, Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation

Journal Articles

A general solution of consolidation for a double-layer foundation soil induced by pre-excavation dewatering with bottom reinforcement considering delayed responses of water table

Weitao Yang (杨伟涛), Liang Xiao (肖良), Guoxiong Mei (梅国雄)

Physics of Fluids 36, 117160 (2024)

https://doi.org/10.1063/5.0234101

Published: November 2024

View article titled, A general solution of consolidation for a double-layer foundation soil induced by pre-excavation dewatering with bottom reinforcement considering delayed responses of water table

Journal Articles

Perdew Festschrift editorial

Kieron Burke, Jianwei Sun, Weitao Yang

J. Chem. Phys. 160, 240401 (2024)

https://doi.org/10.1063/5.0217719

Published: June 2024

View article titled, Perdew Festschrift editorial

Journal Articles

Development of a machine learning finite-range nonlocal density functional

Zehua Chen, Weitao Yang

J. Chem. Phys. 160, 014105 (2024)

https://doi.org/10.1063/5.0179149

Published: January 2024

View article titled, Development of a machine learning finite-range nonlocal density functional

Journal Articles

Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein

Pan Zhang, Weitao Yang

J. Chem. Phys. 159, 024118 (2023)

https://doi.org/10.1063/5.0142280

Published: July 2023

View article titled, Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein

Journal Articles

pH/thermal dual-responsive multifunctional drug delivery system for effective photoacoustic imaging-guided tumor chemo/photothermal therapy

Jun Wang, YanYan Wu, Kai Liu, Weitao Yang, Weiwei Zeng, Xiaolong Gao, ShiYuan Liu, Bingbo Zhang

APL Bioeng. 7, 016115 (2023)

https://doi.org/10.1063/5.0139929

Published: March 2023

View article titled, pH/thermal dual-responsive multifunctional drug delivery system for effective photoacoustic imaging-guided tumor chemo/photothermal therapy

Includes: Supplementary data

Journal Articles

Reformulation of thermally assisted-occupation density functional theory in the Kohn–Sham framework

Shu-Hao Yeh, Weitao Yang, Chao-Ping Hsu

J. Chem. Phys. 156, 174108 (2022)

https://doi.org/10.1063/5.0087012

Published: May 2022

View article titled, Reformulation of thermally assisted-occupation density functional theory in the Kohn–Sham framework

Includes: Supplementary data

Journal Articles

Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies

Jiachen Li, Ye Jin, Neil Qiang Su, Weitao Yang

J. Chem. Phys. 156, 154101 (2022)

https://doi.org/10.1063/5.0087498

Published: April 2022

View article titled, Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies

Includes: Supplementary data

Journal Articles

Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface

Shichen Lin, Daoling Peng, Weitao Yang, Feng Long Gu, Zhenggang Lan

J. Chem. Phys. 155, 214105 (2021)

https://doi.org/10.1063/5.0067176

Published: December 2021

View article titled, Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface

Journal Articles

Describing polymer polarizability with localized orbital scaling correction in density functional theory

Yuncai Mei, Nathan Yang, Weitao Yang

J. Chem. Phys. 154, 054302 (2021)

https://doi.org/10.1063/5.0035883

Published: February 2021

View article titled, Describing polymer polarizability with localized orbital scaling correction in density functional theory

Includes: Supplementary data

Journal Articles

Charge transfer excitation energies from ground state density functional theory calculations

Yuncai Mei, Weitao Yang

J. Chem. Phys. 150, 144109 (2019)

https://doi.org/10.1063/1.5087883

Published: April 2019

View article titled, Charge transfer excitation energies from ground state density functional theory calculations

Journal Articles

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations

Jingheng Wu, Lin Shen, Weitao Yang

J. Chem. Phys. 147, 161732 (2017)

https://doi.org/10.1063/1.5006882

Published: October 2017

View article titled, Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations

Includes: Supplementary data

Journal Articles

Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

Ye Jin, Yang Yang, Du Zhang, Degao Peng, Weitao Yang

J. Chem. Phys. 147, 134105 (2017)

https://doi.org/10.1063/1.4994827

Published: October 2017

View article titled, Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

Journal Articles

On extending Kohn-Sham density functionals to systems with fractional number of electrons

Chen Li, Jianfeng Lu, Weitao Yang

J. Chem. Phys. 146, 214109 (2017)

https://doi.org/10.1063/1.4982951

Published: June 2017

View article titled, On extending Kohn-Sham density functionals to systems with fractional number of electrons

Journal Articles

Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems

Yang Yang, Adriel Dominguez, Du Zhang, Vitalij Lutsker, Thomas A. Niehaus, Thomas Frauenheim, Weitao Yang

J. Chem. Phys. 146, 124104 (2017)

https://doi.org/10.1063/1.4977928

Published: March 2017

View article titled, Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems

Journal Articles

On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals

Chen Li, Weitao Yang

J. Chem. Phys. 146, 074107 (2017)

https://doi.org/10.1063/1.4974988

Published: February 2017

View article titled, On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals

Journal Articles

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

Du Zhang, Weitao Yang

J. Chem. Phys. 145, 144105 (2016)

https://doi.org/10.1063/1.4964501

Published: October 2016

View article titled, Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

Includes: Supplementary data

Journal Articles

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

Hao Wang, Weitao Yang

J. Chem. Phys. 144, 224107 (2016)

https://doi.org/10.1063/1.4953558

Published: June 2016

View article titled, Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

Journal Articles

Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals

Chen Li, Jianfeng Lu, Weitao Yang

J. Chem. Phys. 143, 224110 (2015)

https://doi.org/10.1063/1.4936411

Published: December 2015

View article titled, Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals

Includes: Supplementary data

Journal Articles

Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

DaDi Zhang, Xiao Zheng, Chen Li, Weitao Yang

J. Chem. Phys. 142, 154113 (2015)

https://doi.org/10.1063/1.4918347

Published: April 2015

View article titled, Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

Includes: Supplementary data

NARROW

Topics

Accurate and efficient prediction of double excitation energies using the particle–particle random phase approximation

A general solution of consolidation for a double-layer foundation soil induced by pre-excavation dewatering with bottom reinforcement considering delayed responses of water table

Perdew Festschrift editorial

Development of a machine learning finite-range nonlocal density functional

Toward a general neural network force field for protein simulations: Refining the intramolecular interaction in protein

pH/thermal dual-responsive multifunctional drug delivery system for effective photoacoustic imaging-guided tumor chemo/photothermal therapy

Reformulation of thermally assisted-occupation density functional theory in the Kohn–Sham framework

Combining localized orbital scaling correction and Bethe–Salpeter equation for accurate excitation energies

Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface

Describing polymer polarizability with localized orbital scaling correction in density functional theory

Charge transfer excitation energies from ground state density functional theory calculations

Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations

Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials

On extending Kohn-Sham density functionals to systems with fractional number of electrons

Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems

On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals

Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation

Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory

Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals

Orbital relaxation effects on Kohn–Sham frontier orbital energies in density functional theory

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