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

Schuetrumpf, B.; Nazarewicz, Witold; Reinhard, P. -G.

doi:10.1103/PhysRevC.93.054304

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

Journal Article · Mon May 02 00:00:00 EDT 2016 · Physical Review C

DOI:https://doi.org/10.1103/PhysRevC.93.054304· OSTI ID:1332818

Schuetrumpf, B. ^[1]; Nazarewicz, Witold ^[2]; Reinhard, P. -G. ^[3]

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)

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.

View Accepted Manuscript (DOE)

View Accepted Manuscript (Publisher)

Cite

Export

Save

Research Organization:: Michigan State Univ., East Lansing, MI (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: NA0002847; DOE-DE-NA0002847; SC0008511

OSTI ID:: 1332818

Alternate ID(s):: OSTI ID: 1250550

Journal Information:: Physical Review C, Vol. 93, Issue 5; ISSN 2469-9985

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 23 works

Citation information provided by
Web of Science

References (50)

Density functional theory of time-dependent phenomena Gross, E. K. U.; Dobson, J. F.; Petersilka, M. Topics in Current Chemistry https://doi.org/10.1007/BFb0016643	book	January 1996
Time-Dependent Density Functional Theory Marques, M. A. L.; Gross, E. K. U. Annual Review of Physical Chemistry, Vol. 55, Issue 1 https://doi.org/10.1146/annurev.physchem.55.091602.094449	journal	June 2004
Note on Exchange Phenomena in the Thomas Atom Dirac, P. A. M. Mathematical Proceedings of the Cambridge Philosophical Society, Vol. 26, Issue 3 https://doi.org/10.1017/S0305004100016108	journal	July 1930
Time-dependent hartree-fock theory with Skyrme's interaction Engel, Y. M.; Brink, D. M.; Goeke, K. Nuclear Physics A, Vol. 249, Issue 2 https://doi.org/10.1016/0375-9474(75)90184-0	journal	September 1975
Time-Dependent Hartree-Fock Calculation of the Reaction ${}^{16}O$ + ${}^{16}O$ in Three Dimensions Cusson, R. Y.; Smith, R. K.; Maruhn, J. A. Physical Review Letters, Vol. 36, Issue 20 https://doi.org/10.1103/PhysRevLett.36.1166	journal	May 1976
Linear response theory in the continuum for deformed nuclei: Green's function vs time-dependent Hartree-Fock with the absorbing boundary condition Nakatsukasa, Takashi; Yabana, Kazuhiro Physical Review C, Vol. 71, Issue 2 https://doi.org/10.1103/PhysRevC.71.024301	journal	February 2005
Dipole giant resonances in deformed heavy nuclei Maruhn, J. A.; Reinhard, P. G.; Stevenson, P. D. Physical Review C, Vol. 71, Issue 6 https://doi.org/10.1103/PhysRevC.71.064328	journal	June 2005
Three-dimensional unrestricted time-dependent Hartree-Fock fusion calculations using the full Skyrme interaction Umar, A. S.; Oberacker, V. E. Physical Review C, Vol. 73, Issue 5 https://doi.org/10.1103/PhysRevC.73.054607	journal	May 2006
Nuclear quantum many-body dynamics: From collective vibrations to heavy-ion collisions Simenel, Cédric The European Physical Journal A, Vol. 48, Issue 11 https://doi.org/10.1140/epja/i2012-12152-0	journal	November 2012
Shape evolution and collective dynamics of quasifission in the time-dependent Hartree-Fock approach Umar, A. S.; Oberacker, V. E.; Simenel, C. Physical Review C, Vol. 92, Issue 2 https://doi.org/10.1103/PhysRevC.92.024621	journal	August 2015
Nuclear “pasta matter” for different proton fractions Schuetrumpf, B.; Iida, K.; Maruhn, J. A. Physical Review C, Vol. 90, Issue 5 https://doi.org/10.1103/PhysRevC.90.055802	journal	November 2014
Appearance of the single gyroid network phase in “nuclear pasta” matter Schuetrumpf, B.; Klatt, M. A.; Iida, K. Physical Review C, Vol. 91, Issue 2 https://doi.org/10.1103/PhysRevC.91.025801	journal	February 2015
Probing the microscopic nuclear matter self-organization processes in the neutron star crust Sébille, F.; de la Mota, V.; Figerou, S. Physical Review C, Vol. 84, Issue 5 https://doi.org/10.1103/PhysRevC.84.055801	journal	November 2011
octopus: a tool for the application of time-dependent density functional theory Castro, Alberto; Appel, Heiko; Oliveira, Micael physica status solidi (b), Vol. 243, Issue 11 https://doi.org/10.1002/pssb.200642067	journal	September 2006
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
The TDHF code Sky3D Maruhn, J. A.; Reinhard, P. -G.; Stevenson, P. D. Computer Physics Communications, Vol. 185, Issue 7 https://doi.org/10.1016/j.cpc.2014.04.008	journal	July 2014
Nuclear response in the continuum Shlomo, S.; Bertsch, G. Nuclear Physics A, Vol. 243, Issue 3 https://doi.org/10.1016/0375-9474(75)90292-4	journal	May 1975
Exact non-reflecting boundary conditions Keller, Joseph B.; Givoli, Dan Journal of Computational Physics, Vol. 82, Issue 1 https://doi.org/10.1016/0021-9991(89)90041-7	journal	May 1989
Radiation conditions for the time-dependent Schrödinger equation: Application to strong-field photoionization Boucke, K.; Schmitz, H.; Kull, H. -J. Physical Review A, Vol. 56, Issue 1 https://doi.org/10.1103/PhysRevA.56.763	journal	July 1997
Exact boundary conditions at finite distance for the time-dependent Schrödinger equation Mangin-Brinet, M.; Carbonell, J.; Gignoux, C. Physical Review A, Vol. 57, Issue 5 https://doi.org/10.1103/PhysRevA.57.3245	journal	May 1998
Multiphoton ionization of hydrogen: A time-dependent theory Kulander, Kenneth C. Physical Review A, Vol. 35, Issue 1 https://doi.org/10.1103/PhysRevA.35.445	journal	January 1987
Role of boundary conditions in dynamic studies of nuclear giant resonances and collisions Reinhard, P. -G.; Stevenson, P. D.; Almehed, D. Physical Review E, Vol. 73, Issue 3 https://doi.org/10.1103/PhysRevE.73.036709	journal	March 2006
Continuum time-dependent Hartree-Fock method for giant resonances in spherical nuclei Pardi, C. I.; Stevenson, P. D. Physical Review C, Vol. 87, Issue 1 https://doi.org/10.1103/PhysRevC.87.014330	journal	January 2013
The boundary condition integration technique: results for the Hubbard model in 1D and 2D Gros, Claudius Zeitschrift f�r Physik B Condensed Matter, Vol. 86, Issue 3 https://doi.org/10.1007/BF01323728	journal	October 1992
Control of the finite-size corrections in exact diagonalization studies Gros, Claudius Physical Review B, Vol. 53, Issue 11 https://doi.org/10.1103/PhysRevB.53.6865	journal	March 1996
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms Lin, C.; Zong, F. H.; Ceperley, D. M. Physical Review E, Vol. 64, Issue 1 https://doi.org/10.1103/PhysRevE.64.016702	journal	June 2001
Liquid and Crystal Phases of Dipolar Fermions in Two Dimensions Matveeva, N.; Giorgini, S. Physical Review Letters, Vol. 109, Issue 20 https://doi.org/10.1103/PhysRevLett.109.200401	journal	November 2012
Quantum Monte Carlo applied to solids Shulenburger, Luke; Mattsson, Thomas R. Physical Review B, Vol. 88, Issue 24 https://doi.org/10.1103/PhysRevB.88.245117	journal	December 2013
Finite-size scaling with modified boundary conditions Sorella, Sandro Physical Review B, Vol. 91, Issue 24 https://doi.org/10.1103/PhysRevB.91.241116	journal	June 2015
Entrainment coefficient and effective mass for conduction neutrons in neutron star crust: simple microscopic models Carter, Brandon; Chamel, Nicolas; Haensel, Pawel Nuclear Physics A, Vol. 748, Issue 3-4 https://doi.org/10.1016/j.nuclphysa.2004.11.006	journal	February 2005
Validity of the Wigner-Seitz approximation in neutron star crust Chamel, N.; Naimi, S.; Khan, E. Physical Review C, Vol. 75, Issue 5 https://doi.org/10.1103/PhysRevC.75.055806	journal	May 2007
Quantum Monte Carlo calculation of the equation of state of neutron matter Gandolfi, S.; Illarionov, A. Yu.; Schmidt, K. E. Physical Review C, Vol. 79, Issue 5 https://doi.org/10.1103/PhysRevC.79.054005	journal	May 2009
Boundary conditions for star matter and other periodic fermionic systems Gulminelli, F.; Furuta, T.; Juillet, O. Physical Review C, Vol. 84, Issue 6 https://doi.org/10.1103/PhysRevC.84.065806	journal	December 2011
Coupled-cluster calculations of nucleonic matter Hagen, G.; Papenbrock, T.; Ekström, A. Physical Review C, Vol. 89, Issue 1 https://doi.org/10.1103/PhysRevC.89.014319	journal	January 2014
Twist-averaged boundary conditions for nuclear pasta Hartree-Fock calculations Schuetrumpf, B.; Nazarewicz, W. Physical Review C, Vol. 92, Issue 4 https://doi.org/10.1103/PhysRevC.92.045806	journal	October 2015
Twisted valence quarks and hadron interactions on the lattice Bedaque, Paulo F.; Chen, Jiunn-Wei Physics Letters B, Vol. 616, Issue 3-4 https://doi.org/10.1016/j.physletb.2005.04.045	journal	June 2005
Flavor twisted boundary conditions and the nucleon axial current Tiburzi, Brian C. Physics Letters B, Vol. 617, Issue 1-2 https://doi.org/10.1016/j.physletb.2005.05.006	journal	June 2005
Scalar mesons in a finite volume Bernard, V.; Lage, M.; Meißner, U. -G. Journal of High Energy Physics, Vol. 2011, Issue 1 https://doi.org/10.1007/JHEP01(2011)019	journal	January 2011
Unitarized Chiral Perturbation Theory in a finite volume: Scalar meson sector Döring, M.; Meißner, U. -G.; Oset, E. The European Physical Journal A, Vol. 47, Issue 11 https://doi.org/10.1140/epja/i2011-11139-7	journal	November 2011
Two-baryon systems with twisted boundary conditions Briceño, Raúl A.; Davoudi, Zohreh; Luu, Thomas C. Physical Review D, Vol. 89, Issue 7 https://doi.org/10.1103/PhysRevD.89.074509	journal	April 2014
Multichannel $0 \to 2$ and $1 \to 2$ transition amplitudes for arbitrary spin particles in a finite volume Briceño, Raúl A.; Hansen, Maxwell T. Physical Review D, Vol. 92, Issue 7 https://doi.org/10.1103/PhysRevD.92.074509	journal	October 2015
Variations on a theme by Skyrme: A systematic study of adjustments of model parameters Klüpfel, P.; Reinhard, P. -G.; Bürvenich, T. J. Physical Review C, Vol. 79, Issue 3 https://doi.org/10.1103/PhysRevC.79.034310	journal	March 2009
Remarks on the solution of poisson's equation for isolated systems Eastwood, J. W.; Brownrigg, D. R. K. Journal of Computational Physics, Vol. 32, Issue 1 https://doi.org/10.1016/0021-9991(79)90139-6	journal	July 1979
Nuclear giant resonances and linear response Reinhard, P. -G.; Guo, Lu; Maruhn, J. A. The European Physical Journal A, Vol. 32, Issue 1 https://doi.org/10.1140/epja/i2007-10366-9	journal	April 2007
Fission barriers and asymmetric ground states in the relativistic mean-field theory Rutz, K.; Maruhn, J. A.; Reinhard, P. -G. Nuclear Physics A, Vol. 590, Issue 3-4 https://doi.org/10.1016/0375-9474(95)00192-4	journal	July 1995
Spectral Signals from Electronic Dynamics in Sodium Clusters Calvayrac, F.; Reinhard, P. G.; Suraud, E. Annals of Physics, Vol. 255, Issue 1 https://doi.org/10.1006/aphy.1996.5654	journal	March 1997
Mean-field study of the nuclear partition function: application to level density and compound nucleus fission Kerman, A. K.; Levit, S. Physical Review C, Vol. 24, Issue 3 https://doi.org/10.1103/PhysRevC.24.1029	journal	September 1981
Properties of highly excited nuclei Bonche, P.; Levit, S.; Vautherin, D. Nuclear Physics A, Vol. 427, Issue 2 https://doi.org/10.1016/0375-9474(84)90086-1	journal	October 1984
Statistical properties and stability of hot nuclei Bonche, P.; Levit, S.; Vautherin, D. Nuclear Physics A, Vol. 436, Issue 2 https://doi.org/10.1016/0375-9474(85)90199-X	journal	April 1985
Microscopic description of neutron emission rates in compound nuclei Zhu, Yi; Pei, J. C. Physical Review C, Vol. 90, Issue 5 https://doi.org/10.1103/PhysRevC.90.054316	journal	November 2014

Cited By (4)

Two-fermion emission from spin-singlet and triplet resonances in one dimension Oishi, Tomohiro; Fortunato, Lorenzo; Vitturi, Andrea Journal of Physics G: Nuclear and Particle Physics, Vol. 45, Issue 10 https://doi.org/10.1088/1361-6471/aad8f8	journal	August 2018
Enhanced nucleon transfer in tip collisions of ${}^{238}U + {}^{124}{Sn}$ Sekizawa, Kazuyuki Physical Review C, Vol. 96, Issue 4 https://doi.org/10.1103/physrevc.96.041601	journal	October 2017
Cluster formation in precompound nuclei in the time-dependent framework Schuetrumpf, B.; Nazarewicz, W. Physical Review C, Vol. 96, Issue 6 https://doi.org/10.1103/physrevc.96.064608	journal	December 2017
Dependence of two-proton radioactivity on nuclear pairing models Oishi, Tomohiro; Kortelainen, Markus; Pastore, Alessandro arXiv https://doi.org/10.48550/arxiv.1606.03111	text	January 2016

Similar Records

Twist-averaged boundary conditions for nuclear pasta Hartree-Fock calculations

Journal Article · Wed Oct 21 00:00:00 EDT 2015 · Physical Review C, Nuclear Physics · OSTI ID:1332818

Schuetrumpf, B.; Nazarewicz, W.

Clustering and pasta phases in nuclear density functional theory

Journal Article · Tue May 23 00:00:00 EDT 2017 · IJMPE, special-topics issue on Nuclear Particle Correlations and Cluster Physics · OSTI ID:1332818

Schuetrumpf, Bastian; Zhang, Chunli; Nazarewicz, Witold

Twisted boundary conditions in cluster calculations of the optical conductivity in two-dimensional lattice models

Journal Article · Fri Nov 01 00:00:00 EST 1991 · Physical Review, B: Condensed Matter; (United States) · OSTI ID:1332818

Poilblanc, D

Related Subjects

73 NUCLEAR PHYSICS AND RADIATION PHYSICS

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

Citation Formats

References (50)

Cited By (4)

Similar Records

Related Subjects