PSIXAS : A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method
Author:
Affiliation:
1. Heidelberg Institute for Theoretical Studies (HITS gGmbH) Heidelberg Germany
2. Interdisciplinary Center for Scientific Computing Heidelberg University Heidelberg Germany
3. Institut für Chemie Universität Potsdam Potsdam‐Golm Germany
Publisher
Wiley
Subject
Computational Mathematics,General Chemistry
Link
https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26219
Reference66 articles.
1. NEXAFS Spectroscopy
2. X-Ray Transient Absorption Spectroscopy
3. Taking Snapshots of Photoexcited Molecules in Disordered Media by Using Pulsed Synchrotron X-rays
4. Ultrafast X-ray Absorption Spectroscopy
5. Roadmap of ultrafast x-ray atomic and molecular physics
Cited by 20 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. Generalization of One-Center Nonorthogonal Configuration Interaction Singles to Open-Shell Singlet Reference States: Theory and Application to Valence-Core Pump-Probe States in Acetylacetone;Journal of Chemical Theory and Computation;2024-01-02
2. eChem: A Notebook Exploration of Quantum Chemistry;Journal of Chemical Education;2023-03-15
3. Mixed-Reference Spin-Flip Time-Dependent Density Functional Theory for Accurate X-ray Absorption Spectroscopy;Journal of Chemical Theory and Computation;2022-09-27
4. Self-adaptive real-time time-dependent density functional theory for x-ray absorptions;The Journal of Chemical Physics;2022-08-21
5. Transition-potential coupled cluster II: optimisation of the core orbital occupation number;Molecular Physics;2022-06-16
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