A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units-Reference-Cited by-同舟云学术

登录注册会员服务联系我们

A direct-compatible formulation of the coupled perturbed complete active space self-consistent field equations on graphical processing units

Published:2017-05-07 Issue:17 Volume:146 Page:174113
ISSN:0021-9606
Container-title:The Journal of Chemical Physics
language:en
Short-container-title:The Journal of Chemical Physics

Author:

Snyder James W.¹²,Fales B. Scott³,Hohenstein Edward G.⁴,Levine Benjamin G.³^ORCID,Martínez Todd J.¹²^ORCID

Affiliation:

1. Department of Chemistry and the PULSE Institute, Stanford University, Stanford, California 94305, USA

2. SLAC National Accelerator Laboratory, Menlo Park, California 94025, USA

3. Department of Chemistry, Michigan State University, East Lansing, Michigan 48824, USA

4. Department of Chemistry and Biochemistry, The City College of New York, New York, New York 10031, USA

Funder

National Science Foundation (NSF)

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://aip.scitation.org/doi/pdf/10.1063/1.4979844

Reference111 articles.

1. A complete active space SCF method (CASSCF) using a density matrix formulated super-CI approach

2. The complete active space SCF method in a fock-matrix-based super-CI formulation

3. Are atoms intrinsic to molecular electronic wavefunctions? I. The FORS model

4. Are atoms sic to molecular electronic wavefunctions? II. Analysis of fors orbitals

5. Are atoms intrinsic to molecular electronic wavefunctions? III. Analysis of FORS configurations

Cited by 51 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. Coherence mapping to identify the intermediates of multi-channel dissociative ionization;Communications Chemistry;2024-05-09

2. Analytic Non-adiabatic Couplings for Selected Configuration Interaction via Approximate Degenerate Coupled Perturbed Hartree–Fock;Journal of Chemical Theory and Computation;2023-11-08

3. Characterizing Conical Intersections in DNA/RNA Nucleobases with Multiconfigurational Wave Functions of Varying Active Space Size;Journal of Chemical Theory and Computation;2023-10-26

4. A hybrid CPU/GPU method for Hartree–Fock self-consistent-field calculation;The Journal of Chemical Physics;2023-09-08

5. Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations;Journal of Chemical Information and Modeling;2023-06-15

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