Dirac-Fock calculations on molecules in an adaptive multiwavelet basis
Author:
Affiliation:
1. Institute for Advanced Computational Science, Stony Brook University, Stony Brook, New York 11794-5250, USA
2. Department of Applied Mathematics, University of Colorado at Boulder, UCB 526, Boulder, Colorado 80309-0526, USA
Funder
National Science Foundation
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/am-pdf/10.1063/1.5128908
Reference25 articles.
1. Relativistic effects in structural chemistry
2. Computational linear dependence in molecular electronic structure calculations using universal basis sets
3. Kinetic balance: A partial solution to the problem of variational safety in Dirac calculations
4. SOFTWARE FOR RELATIVISTIC ATOMIC THEORY : THE GRASP PROJECT AT OXFORD
5. Relativistic molecular wavefunctions: XeF2
Cited by 7 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. A reason why to use the Gaussian-type-orbital is not suitable for the relativistic calculation of the nuclear-magnetic-resonance spectra with using the restricted magnetic balance;Computational and Theoretical Chemistry;2024-09
2. VAMPyR—A high-level Python library for mathematical operations in a multiwavelet representation;The Journal of Chemical Physics;2024-04-28
3. Scalar Relativistic Effects with Multiwavelets: Implementation and Benchmark;Journal of Chemical Theory and Computation;2024-01-05
4. Full Breit Hamiltonian in the Multiwavelets Framework;Journal of Chemical Theory and Computation;2024-01-01
5. Direct Determination of Optimal Real-Space Orbitals for Correlated Electronic Structure of Molecules;Journal of Chemical Theory and Computation;2023-10-04
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