A Green's function quantum average atom model
Abstract
A quantum average atom model is reformulated using Green's functions. This allows integrals along the real energy axis to be deformed into the complex plane. The advantage being that sharp features such as resonances and bound states are broadened by a Lorentzian with a half-width chosen for numerical convenience. An implementation of this method therefore avoids numerically challenging resonance tracking and the search for weakly bound states, without changing the physical content or results of the model. A straightforward implementation results in up to a factor of 5 speed-up relative to an optimized orbital based code.
- Authors:
-
- Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
- Publication Date:
- Research Org.:
- Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1247296
- Alternate Identifier(s):
- OSTI ID: 1251677
- Report Number(s):
- LA-UR-15-22066
Journal ID: ISSN 1574-1818; PII: S1574181815000439
- Grant/Contract Number:
- AC52-06NA25396; 20150656ECR
- Resource Type:
- Accepted Manuscript
- Journal Name:
- High Energy Density Physics
- Additional Journal Information:
- Journal Volume: 16; Journal Issue: C; Journal ID: ISSN 1574-1818
- Publisher:
- Elsevier
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 70 PLASMA PHYSICS AND FUSION TECHNOLOGY; average atom; Greens function; warm dense matter; dense plasmas; density functional theory
Citation Formats
Starrett, Charles Edward. A Green's function quantum average atom model. United States: N. p., 2015.
Web. doi:10.1016/j.hedp.2015.05.001.
Starrett, Charles Edward. A Green's function quantum average atom model. United States. https://doi.org/10.1016/j.hedp.2015.05.001
Starrett, Charles Edward. Thu .
"A Green's function quantum average atom model". United States. https://doi.org/10.1016/j.hedp.2015.05.001. https://www.osti.gov/servlets/purl/1247296.
@article{osti_1247296,
title = {A Green's function quantum average atom model},
author = {Starrett, Charles Edward},
abstractNote = {A quantum average atom model is reformulated using Green's functions. This allows integrals along the real energy axis to be deformed into the complex plane. The advantage being that sharp features such as resonances and bound states are broadened by a Lorentzian with a half-width chosen for numerical convenience. An implementation of this method therefore avoids numerically challenging resonance tracking and the search for weakly bound states, without changing the physical content or results of the model. A straightforward implementation results in up to a factor of 5 speed-up relative to an optimized orbital based code.},
doi = {10.1016/j.hedp.2015.05.001},
journal = {High Energy Density Physics},
number = C,
volume = 16,
place = {United States},
year = {Thu May 21 00:00:00 EDT 2015},
month = {Thu May 21 00:00:00 EDT 2015}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Cited by: 12 works
Citation information provided by
Web of Science
Web of Science
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.
Works referenced in this record:
Self-consistent field model for condensed matter
journal, December 1979
- Liberman, David A.
- Physical Review B, Vol. 20, Issue 12
Purgatorio—a new implementation of the Inferno algorithm
journal, May 2006
- Wilson, B.; Sonnad, V.; Sterne, P.
- Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 99, Issue 1-3
Variational-average-atom-in-quantum-plasmas (VAAQP) code and virial theorem: Equation-of-state and shock-Hugoniot calculations for warm dense Al, Fe, Cu, and Pb
journal, February 2011
- Piron, R.; Blenski, T.
- Physical Review E, Vol. 83, Issue 2
Equation of state, transport coefficients, and stopping power of dense plasmas from the average-atom model self-consistent approach for astrophysical and laboratory plasmas
journal, May 2010
- Faussurier, Gérald; Blancard, Christophe; Cossé, Philippe
- Physics of Plasmas, Vol. 17, Issue 5
Predictions of x-ray scattering spectra for warm dense matter
journal, February 2014
- Souza, A. N.; Perkins, D. J.; Starrett, C. E.
- Physical Review E, Vol. 89, Issue 2
Pseudoatom molecular dynamics
journal, January 2015
- Starrett, C. E.; Daligault, J.; Saumon, D.
- Physical Review E, Vol. 91, Issue 1
Equation of state, occupation probabilities and conductivities in the average atom Purgatorio code
journal, May 2007
- Sterne, P. A.; Hansen, S. B.; Wilson, B. G.
- High Energy Density Physics, Vol. 3, Issue 1-2
Average-atom quantum-statistical cell model for hot plasma in local thermodynamic equilibrium over a wide range of densities
journal, February 1990
- Crowley, B. J. B.
- Physical Review A, Vol. 41, Issue 4
Simulations of the optical properties of warm dense aluminum
journal, January 2005
- Mazevet, S.; Desjarlais, M. P.; Collins, L. A.
- Physical Review E, Vol. 71, Issue 1
Electrical conductivity for warm, dense aluminum plasmas and liquids
journal, August 2002
- Desjarlais, M. P.; Kress, J. D.; Collins, L. A.
- Physical Review E, Vol. 66, Issue 2
Very-high-temperature molecular dynamics
journal, January 2006
- Lambert, Flavien; Clérouin, Jean; Zérah, Gilles
- Physical Review E, Vol. 73, Issue 1
Equations of State of Elements Based on the Generalized Fermi-Thomas Theory
journal, May 1949
- Feynman, R. P.; Metropolis, N.; Teller, E.
- Physical Review, Vol. 75, Issue 10
Variational theory of average-atom and superconfigurations in quantum plasmas
journal, May 2007
- Blenski, T.; Cichocki, B.
- Physical Review E, Vol. 75, Issue 5
Equation of state and transport coefficients for dense plasmas
journal, January 2004
- Blancard, C.; Faussurier, G.
- Physical Review E, Vol. 69, Issue 1
Photoabsorption in hot, dense plasmas—The average atom, the spherical cell model, and the random phase approximation
journal, October 1997
- Csanak, G.; Kilcrease, D. P.
- Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 58, Issue 4-6
Green's-function methods for electronic-structure calculations
journal, November 1982
- Williams, A. R.; Feibelman, Peter J.; Lang, N. D.
- Physical Review B, Vol. 26, Issue 10
Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
journal, August 2011
- Ebert, H.; Ködderitzsch, D.; Minár, J.
- Reports on Progress in Physics, Vol. 74, Issue 9
Multi-center electronic structure calculations for plasma equation of state
journal, June 2011
- Wilson, B. G.; Johnson, D. D.; Alam, A.
- High Energy Density Physics, Vol. 7, Issue 2
Dense simple plasmas as high-temperature liquid simple metals
journal, October 1990
- Perrot, F.
- Physical Review A, Vol. 42, Issue 8
Pressure ionization in the spherical ion-cell model of dense plasmas and a pressure formula in the relativistic Pauli approximation
journal, May 1995
- Blenski, Thomas; Ishikawa, Kenichi
- Physical Review E, Vol. 51, Issue 5
Fast method for calculating the self-consistent electronic structure of random alloys
journal, November 1984
- Johnson, D. D.; Pinski, F. J.; Stocks, G. M.
- Physical Review B, Vol. 30, Issue 10
Fermi-Dirac distribution in ab initio Green’s-function calculations
journal, October 1995
- Wildberger, K.; Lang, P.; Zeller, R.
- Physical Review B, Vol. 52, Issue 15
Scattering resonances in dense plasmas
journal, July 1990
- Beynon, T. D.; Landeg, D. K. K.
- Journal of Quantitative Spectroscopy and Radiative Transfer, Vol. 44, Issue 1
Density-functional theory of hydrogen plasmas
journal, October 1982
- Dharma-wardana, M. W. C.; Perrot, François
- Physical Review A, Vol. 26, Issue 4
Calculating properties with the coherent-potential approximation
journal, April 1980
- Faulkner, J. S.; Stocks, G. M.
- Physical Review B, Vol. 21, Issue 8
Works referencing / citing this record:
Multiple scattering theory for dense plasmas
journal, October 2020
- Starrett, C. E.; Shaffer, N.
- Physical Review E, Vol. 102, Issue 4