Solution of the Skyrme-Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VIII) HFODD (v2.73y): A new version of the program
Abstract
Here, we describe the new version (v2.73y) of the code hfodd which solves the nuclear Skyrme Hartree–Fock or Skyrme Hartree–Fock–Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following new features: (i) full proton–neutron mixing in the particle–hole channel for Skyrme functionals, (ii) the Gogny force in both particle–hole and particle–particle channels, (iii) linear multi-constraint method at finite temperature, (iv) fission toolkit including the constraint on the number of particles in the neck between two fragments, calculation of the interaction energy between fragments, and calculation of the nuclear and Coulomb energy of each fragment, (v) the new version 200d of the code hfbtho, together with an enhanced interface between HFBTHO and HFODD, (vi) parallel capabilities, significantly extended by adding several restart options for large-scale jobs, (vii) the Lipkin translational energy correction method with pairing, (viii) higher-order Lipkin particle-number corrections, (ix) interface to a program plotting single-particle energies or Routhians, (x) strong-force isospin-symmetry-breaking terms, and (xi) the Augmented Lagrangian Method for calculations with 3D constraints on angular momentum and isospin. Finally, an important bug related to the calculation of the entropy at finite temperature and several other little significant errors of the previousmore »
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
- Univ. of York, York (United Kingdom); Univ. of Jyvaskyla (Finland); Univ. of Warsaw, Warsaw (Poland); Univ of Helsinki, Helsinki (Finland)
- Univ. of Warsaw, Warsaw (Poland); Univ of Helsinki, Helsinki (Finland)
- Univ. of Warsaw, Warsaw (Poland)
- Univ. de Strasbourg, Strasbourg (France); Marie Curie-Sklodowska Univ., Lublin (Poland)
- Univ. of Jyvaskyla (Finland)
- Osaka City Univ., Osaka (Japan)
- Univ. of Jyvaskyla (Finland); Michigan State Univ., East Lansing, MI (United States); Harbin Institute of Technology, Harbin (China)
- Univ. of Jyvaskyla (Finland); Huzhou Univ., Huzhou (China)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1378504
- Alternate Identifier(s):
- OSTI ID: 1396513
- Report Number(s):
- LLNL-JRNL-706417
Journal ID: ISSN 0010-4655; TRN: US1702219
- Grant/Contract Number:
- AC52-07NA27344; SC0008499; AC05-00OR22725; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Computer Physics Communications
- Additional Journal Information:
- Journal Volume: 216; Journal Issue: C; Journal ID: ISSN 0010-4655
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 73 NUCLEAR PHYSICS AND RADIATION PHYSICS; 97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; Nuclear density functional theory; Energy density functional theory; Self-consistent mean-field; Pairing correlations; Hartree–Fock–Bogolyubov; Skyrme interaction; Gogny force; Angular-momentum projection
Citation Formats
Schunck, N., Dobaczewski, J., Satuła, W., Baczyk, P., Dudek, J., Gao, Y., Konieczka, M., Sato, K., Shi, Y., Wang, X. B., and Werner, T. R.. Solution of the Skyrme-Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VIII) HFODD (v2.73y): A new version of the program. United States: N. p., 2017.
Web. doi:10.1016/j.cpc.2017.03.007.
Schunck, N., Dobaczewski, J., Satuła, W., Baczyk, P., Dudek, J., Gao, Y., Konieczka, M., Sato, K., Shi, Y., Wang, X. B., & Werner, T. R.. Solution of the Skyrme-Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VIII) HFODD (v2.73y): A new version of the program. United States. https://doi.org/10.1016/j.cpc.2017.03.007
Schunck, N., Dobaczewski, J., Satuła, W., Baczyk, P., Dudek, J., Gao, Y., Konieczka, M., Sato, K., Shi, Y., Wang, X. B., and Werner, T. R.. Mon .
"Solution of the Skyrme-Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VIII) HFODD (v2.73y): A new version of the program". United States. https://doi.org/10.1016/j.cpc.2017.03.007. https://www.osti.gov/servlets/purl/1378504.
@article{osti_1378504,
title = {Solution of the Skyrme-Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (VIII) HFODD (v2.73y): A new version of the program},
author = {Schunck, N. and Dobaczewski, J. and Satuła, W. and Baczyk, P. and Dudek, J. and Gao, Y. and Konieczka, M. and Sato, K. and Shi, Y. and Wang, X. B. and Werner, T. R.},
abstractNote = {Here, we describe the new version (v2.73y) of the code hfodd which solves the nuclear Skyrme Hartree–Fock or Skyrme Hartree–Fock–Bogolyubov problem by using the Cartesian deformed harmonic-oscillator basis. In the new version, we have implemented the following new features: (i) full proton–neutron mixing in the particle–hole channel for Skyrme functionals, (ii) the Gogny force in both particle–hole and particle–particle channels, (iii) linear multi-constraint method at finite temperature, (iv) fission toolkit including the constraint on the number of particles in the neck between two fragments, calculation of the interaction energy between fragments, and calculation of the nuclear and Coulomb energy of each fragment, (v) the new version 200d of the code hfbtho, together with an enhanced interface between HFBTHO and HFODD, (vi) parallel capabilities, significantly extended by adding several restart options for large-scale jobs, (vii) the Lipkin translational energy correction method with pairing, (viii) higher-order Lipkin particle-number corrections, (ix) interface to a program plotting single-particle energies or Routhians, (x) strong-force isospin-symmetry-breaking terms, and (xi) the Augmented Lagrangian Method for calculations with 3D constraints on angular momentum and isospin. Finally, an important bug related to the calculation of the entropy at finite temperature and several other little significant errors of the previous published version were corrected.},
doi = {10.1016/j.cpc.2017.03.007},
journal = {Computer Physics Communications},
number = C,
volume = 216,
place = {United States},
year = {Mon Mar 27 00:00:00 EDT 2017},
month = {Mon Mar 27 00:00:00 EDT 2017}
}
Web of Science
Works referenced in this record:
Solution of the Skyrme-Hartree-Fock equations in the Cartesian deformed harmonic oscillator basis I. The method
journal, May 1997
- Dobaczewski, J.; Dudek, J.
- Computer Physics Communications, Vol. 102, Issue 1-3
Solution of the Skyrme—Hartree—Fock equations in the Cartesian deformed harmonic oscillator basis II. The program HFODD
journal, May 1997
- Dobaczewski, J.; Dudek, J.
- Computer Physics Communications, Vol. 102, Issue 1-3
Solution of the Skyrme–Hartree–Fock equations in the Cartesian deformed harmonic-oscillator basis. (III) HFODD (v1.75r): a new version of the program
journal, September 2000
- Dobaczewski, J.; Dudek, J.
- Computer Physics Communications, Vol. 131, Issue 1-2
Solution of the Skyrme–Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (IV) HFODD (v2.08i): a new version of the program
journal, April 2004
- Dobaczewski, J.; Olbratowski, P.
- Computer Physics Communications, Vol. 158, Issue 3
Solution of the Skyrme–Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis. (V) HFODD(v2.08k)
journal, May 2005
- Dobaczewski, J.; Olbratowski, P.
- Computer Physics Communications, Vol. 167, Issue 3
Solution of the Skyrme–Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis.
journal, November 2009
- Dobaczewski, J.; Satuła, W.; Carlsson, B. G.
- Computer Physics Communications, Vol. 180, Issue 11
Solution of the Skyrme–Hartree–Fock–Bogolyubov equations in the Cartesian deformed harmonic-oscillator basis.
journal, January 2012
- Schunck, N.; Dobaczewski, J.; McDonnell, J.
- Computer Physics Communications, Vol. 183, Issue 1
Local density approximation for proton-neutron pairing correlations: Formalism
journal, January 2004
- Perlińska, E.; Rohoziński, S. G.; Dobaczewski, J.
- Physical Review C, Vol. 69, Issue 1
Rotations in Isospace: A Doorway to the Understanding of Neutron-Proton Superfluidity in Nuclei
journal, May 2001
- Satuła, Wojciech; Wyss, Ramon
- Physical Review Letters, Vol. 86, Issue 20
Energy-density-functional calculations including proton-neutron mixing
journal, December 2013
- Sato, Koichi; Dobaczewski, Jacek; Nakatsukasa, Takashi
- Physical Review C, Vol. 88, Issue 6
Hartree-Fock-Bogolyubov calculations with the effective interaction on spherical nuclei
journal, April 1980
- Dechargé, J.; Gogny, D.
- Physical Review C, Vol. 21, Issue 4
Isospin-invariant Skyrme energy-density-functional approach with axial symmetry
journal, May 2014
- Sheikh, J. A.; Hinohara, N.; Dobaczewski, J.
- Physical Review C, Vol. 89, Issue 5
Continuum and symmetry-conserving effects in drip-line nuclei using finite-range forces
journal, January 2008
- Schunck, N.; Egido, J. L.
- Physical Review C, Vol. 77, Issue 1
Nuclear halos and drip lines in symmetry-conserving continuum Hartree-Fock-Bogoliubov theory
journal, December 2008
- Schunck, N.; Egido, J. L.
- Physical Review C, Vol. 78, Issue 6
Microscopic calculation of scission with a finite-range effective force
journal, November 2009
- Younes, W.; Gogny, D.
- Physical Review C, Vol. 80, Issue 5
Nuclear Scission and Quantum Localization
journal, September 2011
- Younes, W.; Gogny, D.
- Physical Review Letters, Vol. 107, Issue 13
Self-consistent mean-field models for nuclear structure
journal, January 2003
- Bender, Michael; Heenen, Paul-Henri; Reinhard, Paul-Gerhard
- Reviews of Modern Physics, Vol. 75, Issue 1
Description of induced nuclear fission with Skyrme energy functionals: Static potential energy surfaces and fission fragment properties
journal, November 2014
- Schunck, N.; Duke, D.; Carr, H.
- Physical Review C, Vol. 90, Issue 5
Nucleon localization and fragment formation in nuclear fission
journal, December 2016
- Zhang, C. L.; Schuetrumpf, B.; Nazarewicz, W.
- Physical Review C, Vol. 94, Issue 6
Axially deformed solution of the Skyrme–Hartree–Fock–Bogolyubov equations using the transformed harmonic oscillator basis. The program HFBTHO (v1.66p)
journal, April 2005
- Stoitsov, M. V.; Dobaczewski, J.; Nazarewicz, W.
- Computer Physics Communications, Vol. 167, Issue 1
Axially deformed solution of the Skyrme-Hartree–Fock–Bogoliubov equations using the transformed harmonic oscillator basis (II) hfbtho v2.00d: A new version of the program
journal, June 2013
- Stoitsov, M. V.; Schunck, N.; Kortelainen, M.
- Computer Physics Communications, Vol. 184, Issue 6
Collective motion in many-particle systems
journal, February 1960
- Lipkin, Harry J.
- Annals of Physics, Vol. 9, Issue 2
Lipkin translational-symmetry restoration in the mean-field and energy–density-functional methods
journal, September 2009
- Dobaczewski, Jacek
- Journal of Physics G: Nuclear and Particle Physics, Vol. 36, Issue 10
Sign of the overlap of Hartree-Fock-Bogoliubov wave functions
journal, February 2009
- Robledo, L. M.
- Physical Review C, Vol. 79, Issue 2
Numeric and symbolic evaluation of the pfaffian of general skew-symmetric matrices
journal, October 2011
- González-Ballestero, C.; Robledo, L. M.; Bertsch, G. F.
- Computer Physics Communications, Vol. 182, Issue 10
Lipkin method of particle-number restoration to higher orders
journal, July 2014
- Wang, X. B.; Dobaczewski, J.; Kortelainen, M.
- Physical Review C, Vol. 90, Issue 1
Nuclear ground-state properties and self-consistent calculations with the skyrme interaction
journal, January 1975
- Beiner, M.; Flocard, H.; Van Giai, Nguyen
- Nuclear Physics A, Vol. 238, Issue 1
On the Restoration of Symmetry in Paired Fermion Systems
journal, March 1997
- Flocard, H.; Onishi, N.
- Annals of Physics, Vol. 254, Issue 2
Particle-number projection and the density functional theory
journal, November 2007
- Dobaczewski, J.; Stoitsov, M. V.; Nazarewicz, W.
- Physical Review C, Vol. 76, Issue 5
Coulomb Energies
journal, December 1969
- Nolen, J. A.; Schiffer, J. P.
- Annual Review of Nuclear Science, Vol. 19, Issue 1
Isospin Mixing Within the Symmetry Restored Density Functional Theory and Beyond
journal, January 2014
- Satuła, W.; Dobaczewski, J.; Konieczka, M.
- Acta Physica Polonica B, Vol. 45, Issue 2
Strong-interaction Isospin-symmetry Breaking Within the Density Functional Theory
journal, January 2015
- Bączyk, P.; Dobaczewski, J.; Konieczka, M.
- Acta Physica Polonica B Proceedings Supplement, Vol. 8, Issue 3
Nuclear energy density optimization
journal, August 2010
- Kortelainen, M.; Lesinski, T.; Moré, J.
- Physical Review C, Vol. 82, Issue 2
Description of Induced Nuclear Fission with Skyrme Energy Functionals: I. Static Potential Energy Surfaces and Fission Fragment Properties
text, January 2013
- Schunck, N.; Duke, D.; Carr, H.
- arXiv
Works referencing / citing this record:
Mean field and beyond description of nuclear structure with the Gogny force: a review
journal, December 2018
- Robledo, L. M.; Rodríguez, T. R.; Rodríguez-Guzmán, R. R.
- Journal of Physics G: Nuclear and Particle Physics, Vol. 46, Issue 1
Isobaric multiplet mass equation within nuclear density functional theory
journal, January 2019
- Bączyk, P.; Satuła, W.; Dobaczewski, J.
- Journal of Physics G: Nuclear and Particle Physics, Vol. 46, Issue 3
Correlating Schiff Moments in the Light Actinides with Octupole Moments
journal, December 2018
- Dobaczewski, Jacek; Engel, Jonathan; Kortelainen, Markus
- Physical Review Letters, Vol. 121, Issue 23
Mean field and beyond description of nuclear structure with the Gogny force: A review
text, January 2018
- Robledo, L. M.; Rodríguez, T. R.; Rodríguez-Guzmán, R. R.
- arXiv
A Bayesian analysis of nuclear deformation properties with Skyrme energy functionals
journal, September 2020
- Schunck, N.; Quinlan, K. R.; Bernstein, J.
- Journal of Physics G: Nuclear and Particle Physics, Vol. 47, Issue 10
Microscopic Calculation of Fission Product Yields with Particle Number Projection
text, January 2021
- Verriere, Marc; Regnier, David; Schunck, Nicolas
- arXiv