Current density partitioning in timedependent current density functional theory
Abstract
We adapt timedependent current density functional theory to allow for a fragmentbased solution of the manyelectron problem of molecules in the presence of timedependent electric and magnetic fields. Regarding a molecule as a set of noninteracting subsystems that individually evolve under the influence of an auxiliary external electromagnetic vectorscalar potential pair, the partition 4potential, we show that there are onetoone mappings between this auxiliary potential, a sharplydefined set of fragment current densities, and the total current density of the system. The partition electromagnetic (EM) 4potential is expressed in terms of the real EM 4potential of the system and a gluing EM 4potential that accounts for exchangecorrelation effects and mutual interaction forces between fragments that are required to yield the correct electron dynamics. We prove the zeroforce 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:
 Department of Chemistry, Purdue University, West Lafayette, Indiana 47907 (United States)
 (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, Email: awasser@purdue.edu, and Department of Physics, Purdue University, West Lafayette, Indiana 47907. Current density partitioning in timedependent current density functional theory. United States: N. p., 2014.
Web. doi:10.1063/1.4867003.
Mosquera, Martín A., Wasserman, Adam, Email: awasser@purdue.edu, & Department of Physics, Purdue University, West Lafayette, Indiana 47907. Current density partitioning in timedependent current density functional theory. United States. doi:10.1063/1.4867003.
Mosquera, Martín A., Wasserman, Adam, Email: awasser@purdue.edu, and Department of Physics, Purdue University, West Lafayette, Indiana 47907. 2014.
"Current density partitioning in timedependent current density functional theory". United States.
doi:10.1063/1.4867003.
@article{osti_22253427,
title = {Current density partitioning in timedependent current density functional theory},
author = {Mosquera, Martín A. and Wasserman, Adam, Email: awasser@purdue.edu and Department of Physics, Purdue University, West Lafayette, Indiana 47907},
abstractNote = {We adapt timedependent current density functional theory to allow for a fragmentbased solution of the manyelectron problem of molecules in the presence of timedependent electric and magnetic fields. Regarding a molecule as a set of noninteracting subsystems that individually evolve under the influence of an auxiliary external electromagnetic vectorscalar potential pair, the partition 4potential, we show that there are onetoone mappings between this auxiliary potential, a sharplydefined set of fragment current densities, and the total current density of the system. The partition electromagnetic (EM) 4potential is expressed in terms of the real EM 4potential of the system and a gluing EM 4potential that accounts for exchangecorrelation effects and mutual interaction forces between fragments that are required to yield the correct electron dynamics. We prove the zeroforce 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
}

Coordinate scaling in timedependent currentdensityfunctional theory
The couplingconstant dependence is derived in timedependent currentdensityfunctional theory. The scaling relation can be used to check approximate functionals and in conjunction with the adiabatic connection formula to obtain the groundstate energy from the exchangecorrelation kernel. The result for the uniform gas using the VignaleKohn approximation is deduced. 
TimeDependent CurrentDensityFunctional Theory of SpinCharge Separation and Spin Drag in OneDimensional Ultracold Fermi Gases
Motivated by the large interest in the nonequilibrium dynamics of lowdimensional quantum manybody systems, we present a fully microscopic theoretical and numerical study of the charge and spin dynamics in a onedimensional ultracold Fermi gas following a quench. Our approach, which is based on timedependent currentdensityfunctional theory, is applicable well beyond the linearresponse regime and produces both spincharge separation and spindraginduced broadening of the spin packets.