Matrix Methods for Solving Hartree-Fock Equations in Atomic Structure Calculations and Line Broadening

Gomez, Thomas; Nagayama, Taisuke; Fontes, Chris; Kilcrease, Dave; Hansen, Stephanie B.; Montgomery, Mike; Winget, Don

doi:10.3390/atoms6020022

Title: Matrix Methods for Solving Hartree-Fock Equations in Atomic Structure Calculations and Line Broadening

Journal Article · Mon Apr 23 00:00:00 EDT 2018 · Atoms

DOI:https://doi.org/10.3390/atoms6020022· OSTI ID:1457406

Gomez, Thomas ^[1]; Nagayama, Taisuke ^[1]; Fontes, Chris ^[2];

^[2]; Hansen, Stephanie B. ^[1]; Montgomery, Mike ^[3]; Winget, Don ^[3]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Univ. of Texas at Austin, Austin, TX (United States)

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Sandia National Lab. (SNL-NM), Albuquerque, NM (United States); Los Alamos National Lab. (LANL), Los Alamos, NM (United States); Univ. of Texas, Austin, TX (United States)

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

Grant/Contract Number:: NA0003525; AC52-06NA25396; NA0003843

OSTI ID:: 1457406

Alternate ID(s):: OSTI ID: 1483531; OSTI ID: 1511657

Report Number(s):: SAND-2018-2057J; LA-UR-18-23615; ATOMC5; 660952; TRN: US1901372

Journal Information:: Atoms, Vol. 6, Issue 2; ISSN 2218-2004

Publisher:: MDPICopyright Statement

Country of Publication:: United States

Language:: English

References (32)

The Second Workshop on Lineshape Code Comparison: Isolated Lines Alexiou, Spiros; Dimitrijević, Milan; Sahal-Brechot, Sylvie Atoms, Vol. 2, Issue 2 https://doi.org/10.3390/atoms2020157	journal	May 2014
Model uncertainties of local-thermodynamic-equilibrium K-shell spectroscopy Nagayama, T.; Bailey, J. E.; Mancini, R. C. High Energy Density Physics, Vol. 20 https://doi.org/10.1016/j.hedp.2016.05.001	journal	September 2016
Matrix Numerov method for solving Schrödinger’s equation Pillai, Mohandas; Goglio, Joshua; Walker, Thad G. American Journal of Physics, Vol. 80, Issue 11 https://doi.org/10.1119/1.4748813	journal	November 2012
Pressure Broadening as a Prototype of Relaxation Fano, U. Physical Review, Vol. 131, Issue 1 https://doi.org/10.1103/PhysRev.131.259	journal	July 1963
A spectroscopic determination of the mass distribution of DA white dwarfs Bergeron, P.; Saffer, Rex A.; Liebert, James The Astrophysical Journal, Vol. 394 https://doi.org/10.1086/171575	journal	July 1992
Grid-based numerical Hartree-Fock solutions of polyatomic molecules Shiozaki, Toru; Hirata, So Physical Review A, Vol. 76, Issue 4 https://doi.org/10.1103/PhysRevA.76.040503	journal	October 2007
Electron scattering by atomic hydrogen: the distorted-wave second Born approximation Kingston, A. E.; Walters, H. R. J. Journal of Physics B: Atomic and Molecular Physics, Vol. 13, Issue 23 https://doi.org/10.1088/0022-3700/13/23/021	journal	December 1980
General Impact Theory of Pressure Broadening Baranger, Michel Physical Review, Vol. 112, Issue 3 https://doi.org/10.1103/PhysRev.112.855	journal	November 1958
Stark broadening of resonance transitions in B III Glenzer, S.; Kunze, H. -J. Physical Review A, Vol. 53, Issue 4 https://doi.org/10.1103/PhysRevA.53.2225	journal	April 1996
A comparison of a second-order quantum mechanical and an all-order semi-classical electron broadening model Gunderson, Mark A.; Junkel-Vives, G. C.; Hooper, Charles F. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 71, Issue 2-6 https://doi.org/10.1016/S0022-4073(01)00083-8	journal	October 2001
Standard line broadening impact theory for hydrogen including penetrating collisions Alexiou, S.; Poquérusse, A. Physical Review E, Vol. 72, Issue 4 https://doi.org/10.1103/PhysRevE.72.046404	journal	October 2005
Electron collisional broadening of isolated lines from multiply-ionized atoms Griem, H. R.; Ralchenko, Yu. V. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 65, Issue 1-3 https://doi.org/10.1016/S0022-4073(99)00074-6	journal	April 2000
Effect of higher-order multipole moments on the Stark line shape Gomez, T. A.; Nagayama, T.; Kilcrease, D. P. Physical Review A, Vol. 94, Issue 2 https://doi.org/10.1103/PhysRevA.94.022501	journal	August 2016
Full Coulomb calculation of Stark broadened spectra from multielectron ions: A focus on the dense plasma line shift Junkel, G. C.; Gunderson, M. A.; Hooper, C. F. Physical Review E, Vol. 62, Issue 4 https://doi.org/10.1103/PhysRevE.62.5584	journal	October 2000
Electron-impact broadening of the 3s–3p lines in low-Z Li-like ions Ralchenko, Yu. V.; Griem, H. R.; Bray, I. Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 81, Issue 1-4 https://doi.org/10.1016/S0022-4073(03)00088-8	journal	September 2003
Convergent close-coupling method for the calculation of electron scattering on hydrogenlike targets Bray, Igor Physical Review A, Vol. 49, Issue 2 https://doi.org/10.1103/PhysRevA.49.1066	journal	February 1994
On the Hartree-Fock equations for helium with non-orthogonal orbitals Sharma, C. S. Journal of Physics B: Atomic and Molecular Physics, Vol. 1, Issue 6 https://doi.org/10.1088/0022-3700/1/6/303	journal	November 1968
Full Coulomb calculation of Stark broadening in laser-produced plasmas Woltz, L. A.; Hooper, C. F. Physical Review A, Vol. 30, Issue 1 https://doi.org/10.1103/PhysRevA.30.468	journal	July 1984
Opacities for stellar envelopes Seaton, M. J.; Yan, Y.; Mihalas, D. Monthly Notices of the Royal Astronomical Society, Vol. 266, Issue 4 https://doi.org/10.1093/mnras/266.4.805	journal	February 1994
Exact second-order distorted-wave calculation for hydrogen including second-order exchange Madison, D. H.; Bray, I.; McCarthy, I. E. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 24, Issue 17 https://doi.org/10.1088/0953-4075/24/17/021	journal	September 1991
Energy levels for the stable isotopes of atomic helium( ⁴ He I and ³ He I) Morton, Donald C.; Wu, Qixue; Drake, G. Wf Canadian Journal of Physics, Vol. 84, Issue 2 https://doi.org/10.1139/p06-009	journal	February 2006
LABORATORY MEASUREMENTS OF WHITE DWARF PHOTOSPHERIC SPECTRAL LINES: H β Falcon, Ross E.; Rochau, G. A.; Bailey, J. E. The Astrophysical Journal, Vol. 806, Issue 2 https://doi.org/10.1088/0004-637X/806/2/214	journal	June 2015
Stark broadening of the B III $2 s - 2 p$ lines Griem, Hans R.; Ralchenko, Yuri V.; Bray, Igor Physical Review E, Vol. 56, Issue 6 https://doi.org/10.1103/PhysRevE.56.7186	journal	December 1997
The Los Alamos suite of relativistic atomic physics codes Fontes, C. J.; Zhang, H. L.; Jr, J. Abdallah Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 48, Issue 14 https://doi.org/10.1088/0953-4075/48/14/144014	journal	May 2015
Computer Solutions to the Schrödinger Equation Chow, P. C. American Journal of Physics, Vol. 40, Issue 5 https://doi.org/10.1119/1.1986627	journal	May 1972
Stark broadening of spectral lines along the isoelectronic sequence of Li Glenzer, S.; Uzelac, N. I.; Kunze, H. -J. Physical Review A, Vol. 45, Issue 12 https://doi.org/10.1103/PhysRevA.45.8795	journal	June 1992
Atomic data for opacity calculations. XIII. Line profiles for transitions in hydrogenic ions Seaton, M. J. Journal of Physics B: Atomic, Molecular and Optical Physics, Vol. 23, Issue 19 https://doi.org/10.1088/0953-4075/23/19/012	journal	October 1990
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Electron Impact Excitation of Atoms Moiseiwitsch, B. L.; Smith, S. J. Reviews of Modern Physics, Vol. 40, Issue 2 https://doi.org/10.1103/RevModPhys.40.238	journal	April 1968
Real-Space Mesh Techniques in Density Functional Theory Beck, Thomas L. arXiv https://doi.org/10.48550/arxiv.cond-mat/0006239	text	January 2000
Electron-impact broadening of the 3s-3p lines in low-Z Li-like ions Ralchenko, Yu. V.; Griem, H. R.; Bray, I. arXiv https://doi.org/10.48550/arxiv.physics/0302087	text	January 2003
Electron Collisional Broadening of Isolated Lines from Multiply-Ionized Atoms Griem, Hans R.; Ralchenko, Yuri V. arXiv https://doi.org/10.48550/arxiv.physics/9906041	text	January 1999

Cited By (1)

Spectral Line Shapes in Plasmas II Stambulchik, Evgeny; Calisti, Annette; Chung, Hyun-Kyung Atoms, Vol. 7, Issue 1 https://doi.org/10.3390/atoms7010020	journal	February 2019

Figures / Tables (6)

Similar Records

A combined analytical and numerical strategy to solve the atomic Hartree-Fock equations in momentum space

Journal Article · Fri Apr 01 00:00:00 EST 1994 · Journal of Computational Physics; (United States) · OSTI ID:1457406

De Windt, L; Defranceschi, M; Fischer, P; +2 more

Roothaan’s approach to solve the Hartree-Fock equations for atoms confined by soft walls: Basis set with correct asymptotic behavior

Journal Article · Tue Jul 21 00:00:00 EDT 2015 · Journal of Chemical Physics · OSTI ID:1457406

Rodriguez-Bautista, Mariano; Díaz-García, Cecilia; Navarrete-López, Alejandra M.; +2 more

RIGOROUS METHOD FOR SOLVING NONLINEAR EQUATIONS: HARTREE--FOCK AND RELATED PROBLEMS.

Journal Article · Sat Jan 01 00:00:00 EST 1972 · Nuovo Cim. 11A: No. 3, 733-48(1 Oct 1972). · OSTI ID:1457406

Catara, F; Di Toro, M; Pace, E; +1 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
atomic structure
hartree fock
exchange
line broadening
scattering
79 ASTRONOMY AND ASTROPHYSICS
Hartree Fock
Exchange
Line Broadening
Scattering