Natural orbitals for theab initiono-core configuration interaction approach
Abstract
Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of such calculations is limited by the finite dimensions which are computationally feasible for the truncated many-body space. We therefore seek to improve the accuracy obtained for a given basis size by optimizing the choice of single-particle orbitals. Natural orbitals, which diagonalize the one-body density matrix, provide a basis which maximizes the occupation of low-lying orbitals, thus accelerating convergence in a configuration-interaction basis, while also possibly providing physical insight into the single-particle structure of the many-body wave function. We describe the implementation of natural orbitals in the NCCI framework and examine the nature of the natural orbitals thus obtained, the properties of the resulting many-body wave functions, and the convergence of observables. After taking 3He as an illustrative testbed, we explore aspects of NCCI calculations with natural orbitals for the ground state of the p-shell neutron halo nucleus 6He .
- Authors:
-
[1];
[2];
[1];
[3]
- University of Notre Dame, IN (United States)
- University of Notre Dame, IN (United States); Yale University, New Haven, CT (United States)
- Iowa State University, Ames, IA (United States)
- Publication Date:
- Research Org.:
- Iowa State Univ., Ames, IA (United States); Yale Univ., New Haven, CT (United States); University of Notre Dame, IN (United States); Univ. of Tennessee, Knoxville, TN (United States); Univ. of California, Oakland, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1979879
- Grant/Contract Number:
- FG02-87ER40371; FG02-91ER40608; FG02-95ER40934; SC0018223; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. C
- Additional Journal Information:
- Journal Volume: 105; 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; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; nuclear many-body theory; nuclear structure and decays; shell model; ab initio calculations; configuration interaction; density matrix methods
Citation Formats
Fasano, Patrick J., Constantinou, Chrysovalantis, Caprio, Mark A., Maris, Pieter, and Vary, James P. Natural orbitals for theab initiono-core configuration interaction approach. United States: N. p., 2022.
Web. doi:10.1103/physrevc.105.054301.
Fasano, Patrick J., Constantinou, Chrysovalantis, Caprio, Mark A., Maris, Pieter, & Vary, James P. Natural orbitals for theab initiono-core configuration interaction approach. United States. https://doi.org/10.1103/physrevc.105.054301
Fasano, Patrick J., Constantinou, Chrysovalantis, Caprio, Mark A., Maris, Pieter, and Vary, James P. Mon .
"Natural orbitals for theab initiono-core configuration interaction approach". United States. https://doi.org/10.1103/physrevc.105.054301. https://www.osti.gov/servlets/purl/1979879.
@article{osti_1979879,
title = {Natural orbitals for theab initiono-core configuration interaction approach},
author = {Fasano, Patrick J. and Constantinou, Chrysovalantis and Caprio, Mark A. and Maris, Pieter and Vary, James P.},
abstractNote = {Ab initio no-core configuration interaction (NCCI) calculations for the nuclear many-body problem have traditionally relied upon an antisymmetrized product (Slater determinant) basis built from harmonic oscillator orbitals. The accuracy of such calculations is limited by the finite dimensions which are computationally feasible for the truncated many-body space. We therefore seek to improve the accuracy obtained for a given basis size by optimizing the choice of single-particle orbitals. Natural orbitals, which diagonalize the one-body density matrix, provide a basis which maximizes the occupation of low-lying orbitals, thus accelerating convergence in a configuration-interaction basis, while also possibly providing physical insight into the single-particle structure of the many-body wave function. We describe the implementation of natural orbitals in the NCCI framework and examine the nature of the natural orbitals thus obtained, the properties of the resulting many-body wave functions, and the convergence of observables. After taking 3He as an illustrative testbed, we explore aspects of NCCI calculations with natural orbitals for the ground state of the p-shell neutron halo nucleus 6He .},
doi = {10.1103/physrevc.105.054301},
journal = {Physical Review. C},
number = 5,
volume = 105,
place = {United States},
year = {Mon May 02 00:00:00 EDT 2022},
month = {Mon May 02 00:00:00 EDT 2022}
}
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