Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

Highly efficient implementation of the analytical gradients of pseudospectral time-dependent density functional theory

Published:2021-07-14 Issue:2 Volume:155 Page:024115
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:J. Chem. Phys.

Author:

Cao Yixiang¹^ORCID,Halls Mathew D.²,Friesner Richard A.³

Affiliation:

1. Schrödinger Inc., 120 West 45th Street, Tower 45, 17th Floor, New York, New York 10036, USA

2. Schrödinger Inc., 10201 Wateridge Circle, Suite 220, San Diego, California 92121, USA

3. Department of Chemistry, Columbia University, New York, New York 10027, USA

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

https://aip.scitation.org/doi/pdf/10.1063/5.0055379

Reference83 articles.

1. Inhomogeneous Electron Gas

2. Density-Functional Theory for Time-Dependent Systems

3. Treatment of electronic excitations within the adiabatic approximation of time dependent density functional theory

4. Calculation of excitation energies within time-dependent density functional theory using auxiliary basis set expansions

5. An efficient implementation of time-dependent density-functional theory for the calculation of excitation energies of large molecules

Cited by 5 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Quantum chemical package Jaguar: A survey of recent developments and unique features;The Journal of Chemical Physics;2024-08-02

2. Improved Operational Stability of Blue Phosphorescent OLEDs by Functionalizing Phenyl‐Carbene Groups of Tetradentate Pt(II) Complexes;Advanced Functional Materials;2024-04-13

3. TDDFT Study on the ESIPT Properties of 2-(2′-Hydroxyphenyl)-Benzothiazole and Sensing Mechanism of a Derived Fluorescent Probe for Fluoride Ion;Molecules;2024-03-29

4. Highly efficient implementation of analytic nonadiabatic derivative couplings within the pseudospectral method;The Journal of Chemical Physics;2024-02-22

5. Theoretical study on the excited state mechanism of the fluorescent probe for detecting HOCl;Journal of Photochemistry and Photobiology A: Chemistry;2024-01

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线，采集、加工和组织学术论文而形成的新型学术文献查询和分析系统，可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容，当前同舟云学术共收录了国内外主流学术期刊6万余种，收集的期刊论文及会议论文总量共计约1.5亿篇，并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询！咨询电话：010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号京ICP备18003416号-3