Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach-Reference-Cited by-同舟云学术

Combining Pseudopotential and All Electron Density Functional Theory for the Efficient Calculation of Core Spectra Using a Multiresolution Approach

Published:2019-05-07 Issue:20 Volume:123 Page:4465-4474
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Ratcliff Laura E.¹²^ORCID,Thornton W. Scott³,Mayagoitia Álvaro Vázquez²⁴,Romero Nichols A.²⁴

Affiliation:

1. Department of Materials, Imperial College London, London SW7 2AZ, U.K.

2. Argonne Leadership Computing Facility, Argonne National Laboratory, Illinois 60439, United States

3. Stony Brook University, Stony Brook, New York 11794, United States

4. Computational Science Division, Argonne National Laboratory, Illinois 60439, United States

Funder

Engineering and Physical Sciences Research Council

Argonne National Laboratory

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.8b11310

Reference52 articles.

1. madness Code Repository, https://github.com/m-a-d-n-e-s-s/madness.

2. MADNESS: A Multiresolution, Adaptive Numerical Environment for Scientific Simulation

3. Vázquez-Mayagoitia, A.; Thornton, W. S.; Hammond, J. R.; Harrison, R. J. In Annual Reports in Computational Chemistry; Wheeler, R. A., Ed. Elsevier, 2014; Vol. 10; pp 3 – 24.

4. Harrison, R. J.; Fann, G. I.; Yanai, T.; Beylkin, G. In Computational Science — ICCS 2003: International Conference, Melbourne, Australia and St. Petersburg, Russia, June 2–4, 2003 Proceedings, Part IV; Sloot, P. M. A., Abramson, D., Bogdanov, A. V., Gorbachev, Y. E., Dongarra, J. J., Zomaya, A. Y., Eds. Springer: Berlin, Heidelberg, 2003; pp 103–110.

5. Multiresolution quantum chemistry: Basic theory and initial applications

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. Probing disorder in 2CzPN using core and valence states;Physical Chemistry Chemical Physics;2022

2. Advances in modelling electron energy loss spectra from first principles;Journal of Physics: Materials;2021-03-25

3. A combined density functional theory and x-ray photoelectron spectroscopy study of the aromatic amino acids;Electronic Structure;2020-12-01

4. Electronic structure of pristine and Ni-substituted LaFeO3 from near edge x-ray absorption fine structure experiments and first-principles simulations;Physical Review Research;2020-08-19

5. Predicting Core Level Photoelectron Spectra of Amino Acids Using Density Functional Theory;The Journal of Physical Chemistry Letters;2020-03-03