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Using SCF metadynamics to extend density matrix embedding theory to excited states.

Accepted version
Peer-reviewed

Type

Article

Change log

Authors

Tran, Henry K 
Van Voorhis, Troy 
Thom, Alex JW 

Abstract

A new framework based on density matrix embedding theory (DMET) capable of directly targeting excited electronic states is proposed and implemented. DMET has previously been shown to be an effective method of calculating the ground state energies of systems exhibiting strong static correlation but has never been applied to calculate excited state energies. In this work, the Schmidt decomposition is applied directly on excited states, approximated by higher lying self-consistent field solutions. The DMET prescription is applied following this Schmidt decomposition allowing for a direct embedding of excited states. Initial results are obtained for a system of multiple hydrogen dimers and the lithium hydride dissociation. We analyze the nature of each part of the excited state DMET calculation and identify challenges. These challenges to the implementation of excited state DMET are discussed, and potential suggestions moving forward are recommended.

Description

Keywords

0202 Atomic, Molecular, Nuclear, Particle and Plasma Physics

Journal Title

J Chem Phys

Conference Name

Journal ISSN

0021-9606
1089-7690

Volume Title

151

Publisher

AIP Publishing

Rights

All rights reserved
Sponsorship
Royal Society (uf110161)
Royal Society (UF160398)