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Title: Time-dependent density functional theory with twist-averaged boundary conditions

Abstract

Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, three-dimensional (3D) coordinate-space representation is used, and infinitedomain calculations are limited to a finite volume represented by a spatial box. For finite quantum systems (atoms, molecules, nuclei, hadrons), the commonly used periodic or reflecting boundary conditions introduce spurious quantization of the continuum states and artificial reflections from boundary; hence, an incorrect treatment of evaporated particles. The finite-volume artifacts for finite systems can be practically cured by invoking an absorbing potential in a certain boundary region sufficiently far from the described system. However, such absorption cannot be applied in the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust), which suffer from unphysical effects stemming from a finite computational box used. Here, twist-averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent modes. We demonstrate that by using TABC, one can reduce finite-volume effects drastically without adding any additional parameters associated with absorption at large distances. Moreover, TABC are an obvious choice for time-dependent calculations for infinite systems. Furthermore, since TABC calculations for different twists can be performed independently, the methodmore » is trivially adapted to parallel computing.« less

Authors:
 [1];  [2];  [3]
  1. Michigan State Univ., East Lansing, MI (United States)
  2. Michigan State Univ., East Lansing, MI (United States); Univ. of Warsaw, Warsaw (Poland)
  3. Univ. Erlangen, Erlangen (Germany)
Publication Date:
Research Org.:
Michigan State Univ., East Lansing, MI (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA)
OSTI Identifier:
1332818
Alternate Identifier(s):
OSTI ID: 1250550
Grant/Contract Number:  
NA0002847; DOE-DE-NA0002847; SC0008511
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review C
Additional Journal Information:
Journal Volume: 93; Journal Issue: 5; Journal ID: ISSN 2469-9985
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
73 NUCLEAR PHYSICS AND RADIATION PHYSICS

Citation Formats

Schuetrumpf, B., Nazarewicz, Witold, and Reinhard, P. -G. Time-dependent density functional theory with twist-averaged boundary conditions. United States: N. p., 2016. Web. doi:10.1103/PhysRevC.93.054304.
Schuetrumpf, B., Nazarewicz, Witold, & Reinhard, P. -G. Time-dependent density functional theory with twist-averaged boundary conditions. United States. doi:10.1103/PhysRevC.93.054304.
Schuetrumpf, B., Nazarewicz, Witold, and Reinhard, P. -G. Mon . "Time-dependent density functional theory with twist-averaged boundary conditions". United States. doi:10.1103/PhysRevC.93.054304. https://www.osti.gov/servlets/purl/1332818.
@article{osti_1332818,
title = {Time-dependent density functional theory with twist-averaged boundary conditions},
author = {Schuetrumpf, B. and Nazarewicz, Witold and Reinhard, P. -G.},
abstractNote = {Time-dependent density functional theory is widely used to describe excitations of many-fermion systems. In its many applications, three-dimensional (3D) coordinate-space representation is used, and infinitedomain calculations are limited to a finite volume represented by a spatial box. For finite quantum systems (atoms, molecules, nuclei, hadrons), the commonly used periodic or reflecting boundary conditions introduce spurious quantization of the continuum states and artificial reflections from boundary; hence, an incorrect treatment of evaporated particles. The finite-volume artifacts for finite systems can be practically cured by invoking an absorbing potential in a certain boundary region sufficiently far from the described system. However, such absorption cannot be applied in the calculations of infinite matter (crystal electrons, quantum fluids, neutron star crust), which suffer from unphysical effects stemming from a finite computational box used. Here, twist-averaged boundary conditions (TABC) have been used successfully to diminish the finite-volume effects. In this work, we extend TABC to time-dependent modes. We demonstrate that by using TABC, one can reduce finite-volume effects drastically without adding any additional parameters associated with absorption at large distances. Moreover, TABC are an obvious choice for time-dependent calculations for infinite systems. Furthermore, since TABC calculations for different twists can be performed independently, the method is trivially adapted to parallel computing.},
doi = {10.1103/PhysRevC.93.054304},
journal = {Physical Review C},
number = 5,
volume = 93,
place = {United States},
year = {2016},
month = {5}
}

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Cited by: 5 works
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Works referenced in this record:

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
journal, September 2009

  • Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola
  • Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502
  • DOI: 10.1088/0953-8984/21/39/395502