skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Current density partitioning in time-dependent current density functional theory

Abstract

We adapt time-dependent current density functional theory to allow for a fragment-based solution of the many-electron problem of molecules in the presence of time-dependent electric and magnetic fields. Regarding a molecule as a set of non-interacting subsystems that individually evolve under the influence of an auxiliary external electromagnetic vector-scalar potential pair, the partition 4-potential, we show that there are one-to-one mappings between this auxiliary potential, a sharply-defined set of fragment current densities, and the total current density of the system. The partition electromagnetic (EM) 4-potential is expressed in terms of the real EM 4-potential of the system and a gluing EM 4-potential that accounts for exchange-correlation effects and mutual interaction forces between fragments that are required to yield the correct electron dynamics. We prove the zero-force theorem for the fragmented system, establish a variational formulation in terms of action functionals, and provide a simple illustration for a charged particle in a ring.

Authors:
 [1];  [1];  [2]
  1. Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States)
  2. (United States)
Publication Date:
OSTI Identifier:
22253427
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 18; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHARGED PARTICLES; CURRENT DENSITY; ELECTRONS; INTERACTIONS; MAGNETIC FIELDS; TIME DEPENDENCE

Citation Formats

Mosquera, Martín A., Wasserman, Adam, E-mail: awasser@purdue.edu, and Department of Physics, Purdue University, West Lafayette, Indiana 47907. Current density partitioning in time-dependent current density functional theory. United States: N. p., 2014. Web. doi:10.1063/1.4867003.
Mosquera, Martín A., Wasserman, Adam, E-mail: awasser@purdue.edu, & Department of Physics, Purdue University, West Lafayette, Indiana 47907. Current density partitioning in time-dependent current density functional theory. United States. doi:10.1063/1.4867003.
Mosquera, Martín A., Wasserman, Adam, E-mail: awasser@purdue.edu, and Department of Physics, Purdue University, West Lafayette, Indiana 47907. 2014. "Current density partitioning in time-dependent current density functional theory". United States. doi:10.1063/1.4867003.
@article{osti_22253427,
title = {Current density partitioning in time-dependent current density functional theory},
author = {Mosquera, Martín A. and Wasserman, Adam, E-mail: awasser@purdue.edu and Department of Physics, Purdue University, West Lafayette, Indiana 47907},
abstractNote = {We adapt time-dependent current density functional theory to allow for a fragment-based solution of the many-electron problem of molecules in the presence of time-dependent electric and magnetic fields. Regarding a molecule as a set of non-interacting subsystems that individually evolve under the influence of an auxiliary external electromagnetic vector-scalar potential pair, the partition 4-potential, we show that there are one-to-one mappings between this auxiliary potential, a sharply-defined set of fragment current densities, and the total current density of the system. The partition electromagnetic (EM) 4-potential is expressed in terms of the real EM 4-potential of the system and a gluing EM 4-potential that accounts for exchange-correlation effects and mutual interaction forces between fragments that are required to yield the correct electron dynamics. We prove the zero-force theorem for the fragmented system, establish a variational formulation in terms of action functionals, and provide a simple illustration for a charged particle in a ring.},
doi = {10.1063/1.4867003},
journal = {Journal of Chemical Physics},
number = 18,
volume = 140,
place = {United States},
year = 2014,
month = 5
}