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 »
- Authors:
-
- Michigan State Univ., East Lansing, MI (United States)
- Michigan State Univ., East Lansing, MI (United States); Univ. of Warsaw, Warsaw (Poland)
- 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. https://doi.org/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. https://doi.org/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 = {Mon May 02 00:00:00 EDT 2016},
month = {Mon May 02 00:00:00 EDT 2016}
}
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Works referenced in this record:
Density functional theory of time-dependent phenomena
book, January 1996
- Gross, E. K. U.; Dobson, J. F.; Petersilka, M.
- Topics in Current Chemistry
Time-Dependent Density Functional Theory
journal, June 2004
- Marques, M. A. L.; Gross, E. K. U.
- Annual Review of Physical Chemistry, Vol. 55, Issue 1
Note on Exchange Phenomena in the Thomas Atom
journal, July 1930
- Dirac, P. A. M.
- Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 26, Issue 3
Time-dependent hartree-fock theory with Skyrme's interaction
journal, September 1975
- Engel, Y. M.; Brink, D. M.; Goeke, K.
- Nuclear Physics A, Vol. 249, Issue 2
Time-Dependent Hartree-Fock Calculation of the Reaction + in Three Dimensions
journal, May 1976
- Cusson, R. Y.; Smith, R. K.; Maruhn, J. A.
- Physical Review Letters, Vol. 36, Issue 20
Linear response theory in the continuum for deformed nuclei: Green's function vs time-dependent Hartree-Fock with the absorbing boundary condition
journal, February 2005
- Nakatsukasa, Takashi; Yabana, Kazuhiro
- Physical Review C, Vol. 71, Issue 2
Dipole giant resonances in deformed heavy nuclei
journal, June 2005
- Maruhn, J. A.; Reinhard, P. G.; Stevenson, P. D.
- Physical Review C, Vol. 71, Issue 6
Three-dimensional unrestricted time-dependent Hartree-Fock fusion calculations using the full Skyrme interaction
journal, May 2006
- Umar, A. S.; Oberacker, V. E.
- Physical Review C, Vol. 73, Issue 5
Nuclear quantum many-body dynamics: From collective vibrations to heavy-ion collisions
journal, November 2012
- Simenel, Cédric
- The European Physical Journal A, Vol. 48, Issue 11
Shape evolution and collective dynamics of quasifission in the time-dependent Hartree-Fock approach
journal, August 2015
- Umar, A. S.; Oberacker, V. E.; Simenel, C.
- Physical Review C, Vol. 92, Issue 2
Nuclear “pasta matter” for different proton fractions
journal, November 2014
- Schuetrumpf, B.; Iida, K.; Maruhn, J. A.
- Physical Review C, Vol. 90, Issue 5
Appearance of the single gyroid network phase in “nuclear pasta” matter
journal, February 2015
- Schuetrumpf, B.; Klatt, M. A.; Iida, K.
- Physical Review C, Vol. 91, Issue 2
Probing the microscopic nuclear matter self-organization processes in the neutron star crust
journal, November 2011
- Sébille, F.; de la Mota, V.; Figerou, S.
- Physical Review C, Vol. 84, Issue 5
octopus: a tool for the application of time-dependent density functional theory
journal, September 2006
- Castro, Alberto; Appel, Heiko; Oliveira, Micael
- physica status solidi (b), Vol. 243, Issue 11
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
The TDHF code Sky3D
journal, July 2014
- Maruhn, J. A.; Reinhard, P. -G.; Stevenson, P. D.
- Computer Physics Communications, Vol. 185, Issue 7
Nuclear response in the continuum
journal, May 1975
- Shlomo, S.; Bertsch, G.
- Nuclear Physics A, Vol. 243, Issue 3
Exact non-reflecting boundary conditions
journal, May 1989
- Keller, Joseph B.; Givoli, Dan
- Journal of Computational Physics, Vol. 82, Issue 1
Radiation conditions for the time-dependent Schrödinger equation: Application to strong-field photoionization
journal, July 1997
- Boucke, K.; Schmitz, H.; Kull, H. -J.
- Physical Review A, Vol. 56, Issue 1
Exact boundary conditions at finite distance for the time-dependent Schrödinger equation
journal, May 1998
- Mangin-Brinet, M.; Carbonell, J.; Gignoux, C.
- Physical Review A, Vol. 57, Issue 5
Multiphoton ionization of hydrogen: A time-dependent theory
journal, January 1987
- Kulander, Kenneth C.
- Physical Review A, Vol. 35, Issue 1
Role of boundary conditions in dynamic studies of nuclear giant resonances and collisions
journal, March 2006
- Reinhard, P. -G.; Stevenson, P. D.; Almehed, D.
- Physical Review E, Vol. 73, Issue 3
Continuum time-dependent Hartree-Fock method for giant resonances in spherical nuclei
journal, January 2013
- Pardi, C. I.; Stevenson, P. D.
- Physical Review C, Vol. 87, Issue 1
The boundary condition integration technique: results for the Hubbard model in 1D and 2D
journal, October 1992
- Gros, Claudius
- Zeitschrift f�r Physik B Condensed Matter, Vol. 86, Issue 3
Control of the finite-size corrections in exact diagonalization studies
journal, March 1996
- Gros, Claudius
- Physical Review B, Vol. 53, Issue 11
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms
journal, June 2001
- Lin, C.; Zong, F. H.; Ceperley, D. M.
- Physical Review E, Vol. 64, Issue 1
Liquid and Crystal Phases of Dipolar Fermions in Two Dimensions
journal, November 2012
- Matveeva, N.; Giorgini, S.
- Physical Review Letters, Vol. 109, Issue 20
Quantum Monte Carlo applied to solids
journal, December 2013
- Shulenburger, Luke; Mattsson, Thomas R.
- Physical Review B, Vol. 88, Issue 24
Finite-size scaling with modified boundary conditions
journal, June 2015
- Sorella, Sandro
- Physical Review B, Vol. 91, Issue 24
Entrainment coefficient and effective mass for conduction neutrons in neutron star crust: simple microscopic models
journal, February 2005
- Carter, Brandon; Chamel, Nicolas; Haensel, Pawel
- Nuclear Physics A, Vol. 748, Issue 3-4
Validity of the Wigner-Seitz approximation in neutron star crust
journal, May 2007
- Chamel, N.; Naimi, S.; Khan, E.
- Physical Review C, Vol. 75, Issue 5
Quantum Monte Carlo calculation of the equation of state of neutron matter
journal, May 2009
- Gandolfi, S.; Illarionov, A. Yu.; Schmidt, K. E.
- Physical Review C, Vol. 79, Issue 5
Boundary conditions for star matter and other periodic fermionic systems
journal, December 2011
- Gulminelli, F.; Furuta, T.; Juillet, O.
- Physical Review C, Vol. 84, Issue 6
Coupled-cluster calculations of nucleonic matter
journal, January 2014
- Hagen, G.; Papenbrock, T.; Ekström, A.
- Physical Review C, Vol. 89, Issue 1
Twist-averaged boundary conditions for nuclear pasta Hartree-Fock calculations
journal, October 2015
- Schuetrumpf, B.; Nazarewicz, W.
- Physical Review C, Vol. 92, Issue 4
Twisted valence quarks and hadron interactions on the lattice
journal, June 2005
- Bedaque, Paulo F.; Chen, Jiunn-Wei
- Physics Letters B, Vol. 616, Issue 3-4
Flavor twisted boundary conditions and the nucleon axial current
journal, June 2005
- Tiburzi, Brian C.
- Physics Letters B, Vol. 617, Issue 1-2
Scalar mesons in a finite volume
journal, January 2011
- Bernard, V.; Lage, M.; Meißner, U. -G.
- Journal of High Energy Physics, Vol. 2011, Issue 1
Unitarized Chiral Perturbation Theory in a finite volume: Scalar meson sector
journal, November 2011
- Döring, M.; Meißner, U. -G.; Oset, E.
- The European Physical Journal A, Vol. 47, Issue 11
Two-baryon systems with twisted boundary conditions
journal, April 2014
- Briceño, Raúl A.; Davoudi, Zohreh; Luu, Thomas C.
- Physical Review D, Vol. 89, Issue 7
Multichannel and transition amplitudes for arbitrary spin particles in a finite volume
journal, October 2015
- Briceño, Raúl A.; Hansen, Maxwell T.
- Physical Review D, Vol. 92, Issue 7
Variations on a theme by Skyrme: A systematic study of adjustments of model parameters
journal, March 2009
- Klüpfel, P.; Reinhard, P. -G.; Bürvenich, T. J.
- Physical Review C, Vol. 79, Issue 3
Remarks on the solution of poisson's equation for isolated systems
journal, July 1979
- Eastwood, J. W.; Brownrigg, D. R. K.
- Journal of Computational Physics, Vol. 32, Issue 1
Nuclear giant resonances and linear response
journal, April 2007
- Reinhard, P. -G.; Guo, Lu; Maruhn, J. A.
- The European Physical Journal A, Vol. 32, Issue 1
Fission barriers and asymmetric ground states in the relativistic mean-field theory
journal, July 1995
- Rutz, K.; Maruhn, J. A.; Reinhard, P. -G.
- Nuclear Physics A, Vol. 590, Issue 3-4
Spectral Signals from Electronic Dynamics in Sodium Clusters
journal, March 1997
- Calvayrac, F.; Reinhard, P. G.; Suraud, E.
- Annals of Physics, Vol. 255, Issue 1
Mean-field study of the nuclear partition function: application to level density and compound nucleus fission
journal, September 1981
- Kerman, A. K.; Levit, S.
- Physical Review C, Vol. 24, Issue 3
Properties of highly excited nuclei
journal, October 1984
- Bonche, P.; Levit, S.; Vautherin, D.
- Nuclear Physics A, Vol. 427, Issue 2
Statistical properties and stability of hot nuclei
journal, April 1985
- Bonche, P.; Levit, S.; Vautherin, D.
- Nuclear Physics A, Vol. 436, Issue 2
Microscopic description of neutron emission rates in compound nuclei
journal, November 2014
- Zhu, Yi; Pei, J. C.
- Physical Review C, Vol. 90, Issue 5
Works referencing / citing this record:
Two-fermion emission from spin-singlet and triplet resonances in one dimension
journal, August 2018
- Oishi, Tomohiro; Fortunato, Lorenzo; Vitturi, Andrea
- Journal of Physics G: Nuclear and Particle Physics, Vol. 45, Issue 10
Enhanced nucleon transfer in tip collisions of
journal, October 2017
- Sekizawa, Kazuyuki
- Physical Review C, Vol. 96, Issue 4
Cluster formation in precompound nuclei in the time-dependent framework
journal, December 2017
- Schuetrumpf, B.; Nazarewicz, W.
- Physical Review C, Vol. 96, Issue 6
Dependence of two-proton radioactivity on nuclear pairing models
text, January 2016
- Oishi, Tomohiro; Kortelainen, Markus; Pastore, Alessandro
- arXiv