Combining pseudopotential and all electron density functional theory for the efficient calculation of core spectra using a multiresolution approach
File(s)1811.08397v2.pdf (810.76 KB)
Accepted version
Author(s)
Ratcliff, Laura E
Thornton, W Scott
Mayagoitia, Alvaro Vazquez
Romero, Nichols A
Type
Journal Article
Abstract
Broadly speaking, the calculation of core spectra such as electron energy loss spectra (EELS) at the level of density functional theory (DFT) usually relies on one of two approaches: conceptually more complex but computationally efficient projector augmented wave based approaches or more straightforward but computationally more intensive all electron (AE) based approaches. In this work we present an alternative method, which aims to find a middle ground between the two. Specifically, we have implemented an approach in the multiwavelet madness molecular DFT code that permits a combination of atoms treated at the AE and pseudopotential (PSP) level. Atoms for which one wishes to calculate the core edges are thus treated at an AE level, while the remainder can be treated at the PSP level. This is made possible thanks to the multiresolution approach of madness, which permits accurate and efficient calculations at both the AE and PSP level. Through examples of a small molecule and a carbon nanotube, we demonstrate the potential applications of our approach.
Date Issued
2019-05-23
Date Acceptance
2019-05-01
Citation
Journal of Physical Chemistry A, 2019, 123 (20), pp.4465-4474
ISSN
1089-5639
Publisher
American Chemical Society
Start Page
4465
End Page
4474
Journal / Book Title
Journal of Physical Chemistry A
Volume
123
Issue
20
Copyright Statement
© 2019 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Journal of Physical Chemistry A, after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.jpca.8b11310.
Identifier
http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000469293300015&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
Subjects
Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
QUANTUM-CHEMISTRY
MULTIWAVELET BASES
HARTREE-FOCK
AB-INITIO
Publication Status
Published
Date Publish Online
2019-05-07