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Title: Path integral Monte Carlo simulations of warm dense aluminum

 [1];  [2];  [3]
  1. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science; Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
  2. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science; Univ. Claude Bernard Lyon, Lyon (France). Higher Normal School and Geology Lab. of Lyon
  3. Univ. of California, Berkeley, CA (United States). Dept. of Earth and Planetary Science and Dept. of Astronomy
Publication Date:
Research Org.:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Fusion Energy Sciences (FES)
Contributing Org.:
Univ. of Illinois at Urbana-Champaign, IL (United States). National Center for Supercomputing Applications (NCSA). Blue Waters
OSTI Identifier:
Alternate Identifier(s):
OSTI ID: 1457086; OSTI ID: 1458619
Report Number(s):
Journal ID: ISSN 2470-0045; PLEEE8; SC0010517, AC02-05CH11231; TRN: US1901375
Grant/Contract Number:  
SC0016248; SC0010517; AC52-07NA27344; AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review E
Additional Journal Information:
Journal Volume: 97; Journal Issue: 6; Related Information:; Journal ID: ISSN 2470-0045
American Physical Society (APS)
Country of Publication:
United States
70 PLASMA PHYSICS AND FUSION TECHNOLOGY; Equation of State; Physics - Plasma physics

Citation Formats

Driver, K. P., Soubiran, F., and Militzer, B. Path integral Monte Carlo simulations of warm dense aluminum. United States: N. p., 2018. Web. doi:10.1103/PhysRevE.97.063207.
Driver, K. P., Soubiran, F., & Militzer, B. Path integral Monte Carlo simulations of warm dense aluminum. United States.
Driver, K. P., Soubiran, F., and Militzer, B. Mon . "Path integral Monte Carlo simulations of warm dense aluminum". United States.
title = {Path integral Monte Carlo simulations of warm dense aluminum},
author = {Driver, K. P. and Soubiran, F. and Militzer, B.},
abstractNote = {},
doi = {10.1103/PhysRevE.97.063207},
journal = {Physical Review E},
number = 6,
volume = 97,
place = {United States},
year = {2018},
month = {6}

Journal Article:

Citation Metrics:
Cited by: 43 works
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Figures / Tables:

FIG. 1 FIG. 1: (a) Comparison of the PIMC/DFT-MD principal shock Hugoniot curve (P-ρ/ρ0 space, ρ0=2.70 g cm−3) with experiments11,13,15,53 and various models, including the QEOS50,73 and SESAME-110049 tables, Purgatorio64, AC-TEX56, Pseudoatom MD68, and extended-plane-wave DFT70. Methods that treat the quantum-mechanical shell structure of the ions reveal two compression maxima due tomore » K-shell and L-shell ionization. The QEOS and SESAME tables are derived from models that do not explicitly treat shell effects and, thus, only predict an average ionization behavior. Plot (b) shows a magnification of the compression maxima.« less

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Works referenced in this record:

Equation-of-state model for shock compression of hot dense matter
journal, February 2007

Projector augmented-wave method
journal, December 1994

Synthesis of the elements in stars: forty years of progress
journal, October 1997

Energy band gaps and lattice parameters evaluated with the Heyd-Scuseria-Ernzerhof screened hybrid functional
journal, November 2005

  • Heyd, Jochen; Peralta, Juan E.; Scuseria, Gustavo E.
  • The Journal of Chemical Physics, Vol. 123, Issue 17
  • DOI: 10.1063/1.2085170

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Bulk aluminum at high pressure: A first-principles study
journal, May 2008

Metals physics at ultrahigh pressure: Aluminum, copper, and lead as prototypes
journal, April 1988

Fluorescence and absorption spectroscopy for warm dense matter studies and ICF plasma diagnostics
journal, May 2018

  • Hansen, S. B.; Harding, E. C.; Knapp, P. F.
  • Physics of Plasmas, Vol. 25, Issue 5
  • DOI: 10.1063/1.5018580

Aluminium at terapascal pressures
journal, July 2010

  • Pickard, Chris J.; Needs, R. J.
  • Nature Materials, Vol. 9, Issue 8
  • DOI: 10.1038/nmat2796

Creation and diagnosis of a solid-density plasma with an X-ray free-electron laser
journal, January 2012

  • Vinko, S. M.; Ciricosta, O.; Cho, B. I.
  • Nature, Vol. 482, Issue 7383
  • DOI: 10.1038/nature10746

Comparison of path integral Monte Carlo simulations of helium, carbon, nitrogen, oxygen, water, neon, and silicon plasmas
journal, June 2017

Temperature and density dependence of XANES spectra in warm dense aluminum plasmas
journal, August 2009

ABINIT: First-principles approach to material and nanosystem properties
journal, December 2009

Validation of the activity expansion method with ultrahigh pressure shock equations of state
journal, November 1997

Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985

Path integral Monte Carlo simulations of warm dense sodium
journal, December 2016

Multiphase equation of state for carbon addressing high pressures and temperatures
journal, June 2014

Comparison of Jupiter interior models derived from first-principles simulations
journal, December 2008

Direct Measurements of the Ionization Potential Depression in a Dense Plasma
journal, August 2012

Absolute photoabsorption measurements of Mg, Al, and Si in the soft-x-ray region below the L 2 , 3 edges
journal, June 1994

First Principles Molecular Dynamics of Dense Plasmas
journal, June 2001

Pseudoatom molecular dynamics
journal, January 2015

Ab initio determination of electrical and thermal conductivity of liquid aluminum
journal, September 2005

X-ray study of metal-insulator transitions induced by W doping and photoirradiation in VO 2 films
journal, February 2015

A new quotidian equation of state (QEOS) for hot dense matter
journal, January 1988

  • More, R. M.; Warren, K. H.; Young, D. A.
  • Physics of Fluids, Vol. 31, Issue 10
  • DOI: 10.1063/1.866963

X-ray absorption of a warm dense aluminum plasma created by an ultra-short laser pulse
journal, May 2007

  • Lecherbourg, L.; Renaudin, P.; Bastiani-Ceccotti, S.
  • High Energy Density Physics, Vol. 3, Issue 1-2
  • DOI: 10.1016/j.hedp.2007.02.035

A new global equation of state model for hot, dense matter
journal, September 1995

  • Young, David A.; Corey, Ellen M.
  • Journal of Applied Physics, Vol. 78, Issue 6
  • DOI: 10.1063/1.359955

Achieving high-density states through shock-wave loading of precompressed samples
journal, May 2007

  • Jeanloz, R.; Celliers, P. M.; Collins, G. W.
  • Proceedings of the National Academy of Sciences, Vol. 104, Issue 22
  • DOI: 10.1073/pnas.0608170104

Equation of state of dense plasmas with pseudoatom molecular dynamics
journal, June 2016

Inertial-confinement fusion with lasers
journal, May 2016

  • Betti, R.; Hurricane, O. A.
  • Nature Physics, Vol. 12, Issue 5
  • DOI: 10.1038/nphys3736

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

Changes in the electronic structure of highly compressed iron revealed by X-ray fluorescence lines and absorption edges
journal, September 2017

Continuum Lowering and Fermi-Surface Rising in Strongly Coupled and Degenerate Plasmas
journal, August 2017

Direct Observation of Strong Ion Coupling in Laser-Driven Shock-Compressed Targets
journal, September 2007

Continuum lowering – A new perspective
journal, December 2014

Direct measurements and ab initio simulations for expanded fluid aluminum in the metal-nonmetal transition range
journal, December 2008

Indirect drive ignition at the National Ignition Facility
journal, October 2016

The first data from the Orion laser; measurements of the spectrum of hot, dense aluminium
journal, December 2013

Theory of the aluminum shock equation of state to 104 Mbar
journal, March 1985

First-principles equation of state and electronic properties of warm dense oxygen
journal, October 2015

  • Driver, K. P.; Soubiran, F.; Zhang, Shuai
  • The Journal of Chemical Physics, Vol. 143, Issue 16
  • DOI: 10.1063/1.4934348

Observations of the Effect of Ionization-Potential Depression in Hot Dense Plasma
journal, June 2013

Systematic uncertainties in shock-wave impedance-match analysis and the high-pressure equation of state of Al
journal, December 2005

  • Celliers, P. M.; Collins, G. W.; Hicks, D. G.
  • Journal of Applied Physics, Vol. 98, Issue 11
  • DOI: 10.1063/1.2140077

Optical properties of highly compressed polystyrene: An ab initio study
journal, October 2017

Ultrabright X-ray laser scattering for dynamic warm dense matter physics
journal, March 2015

Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa
journal, August 2010

A comparison of quotidian equation of state of aluminium with ab-initio calculations
journal, July 2012

Theory and experiment for ultrahigh pressure shock Hugoniots
journal, December 2001

Ionization-potential depression and dynamical structure factor in dense plasmas
journal, July 2017

Structural stability of polymeric nitrogen: A first-principles investigation
journal, January 2010

  • Wang, Xiaoli; Tian, Fubo; Wang, Liancheng
  • The Journal of Chemical Physics, Vol. 132, Issue 2
  • DOI: 10.1063/1.3290954

X-ray free-electron laser studies of dense plasmas
journal, July 2015

Comparison of Hugoniots calculated for aluminum in the framework of three quantum-statistical models
journal, November 2015

National direct-drive program on OMEGA and the National Ignition Facility
journal, October 2016

Atomic and optical properties of warm dense copper
journal, September 2015

Simulations of the optical properties of warm dense aluminum
journal, January 2005

X-Ray Scattering Measurements of Strong Ion-Ion Correlations in Shock-Compressed Aluminum
journal, February 2013

Finite-temperature quasiparticle self-consistent GW approximation
journal, July 2006

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
  • DOI: 10.1016/j.jqsrt.2005.05.053

Shock compression measurements at 1 to 7 TPa
journal, June 1982

Quantum-Mechanical Calculation of Ionization-Potential Lowering in Dense Plasmas
journal, July 2014

Multiphase aluminum equations of state via density functional theory
journal, October 2016

Resonant K α Spectroscopy of Solid-Density Aluminum Plasmas
journal, December 2012

Free–free opacity in warm dense aluminum
journal, September 2009

  • Vinko, Sam M.; Gregori, Gianluca; Desjarlais, Michael P.
  • High Energy Density Physics, Vol. 5, Issue 3
  • DOI: 10.1016/j.hedp.2009.04.004

Free-Electron X-Ray Laser Measurements of Collisional-Damped Plasmons in Isochorically Heated Warm Dense Matter
journal, September 2015

Semi-empirical model for permittivity of warm dense matter
journal, November 2015

Lowering of Ionization Potentials in Plasmas
journal, April 1966

  • Stewart, John C.; Pyatt, Kedar D. , Jr.
  • The Astrophysical Journal, Vol. 144
  • DOI: 10.1086/148714

Thermodynamic conditions of shock Hugoniot curves in hot dense matter
journal, January 2010

  • Porcherot, Quentin; Faussurier, Gérald; Blancard, Christophe
  • High Energy Density Physics, Vol. 6, Issue 1
  • DOI: 10.1016/j.hedp.2009.06.010

Electronic Structure Investigation of Highly Compressed Aluminum with K Edge Absorption Spectroscopy
journal, October 2011

Spectroscopic observations of Fermi-degenerate aluminum compressed and heated to four times solid density and 20 eV
journal, December 2011

Ab initio calculation of the ion feature in x-ray Thomson scattering
journal, July 2015

THE INTERIORS OF GIANT PLANETS: Models and Outstanding Questions
journal, May 2005

Ab Initio Simulations of the K -Edge Shift along the Aluminum Hugoniot
journal, October 2008

Quantum molecular dynamics simulation of shock-wave experiments in aluminum
journal, June 2014

  • Minakov, D. V.; Levashov, P. R.; Khishchenko, K. V.
  • Journal of Applied Physics, Vol. 115, Issue 22
  • DOI: 10.1063/1.4882299

Ground State of the Electron Gas by a Stochastic Method
journal, August 1980

An average atom code for warm matter: application to aluminum and uranium
journal, February 2009

Equation of state and shock compression of warm dense sodium—A first-principles study
journal, February 2017

  • Zhang, Shuai; Driver, Kevin P.; Soubiran, François
  • The Journal of Chemical Physics, Vol. 146, Issue 7
  • DOI: 10.1063/1.4976559

Average-atom model for two-temperature states and ionic transport properties of aluminum in the warm dense matter regime
journal, March 2017

Ab initio study of thermodynamically consistent equation of state of warm dense aluminum plasma
journal, September 2016

  • Gao, Xiang; Chen, Liang; Valencia, Ramón
  • Physics of Plasmas, Vol. 23, Issue 9
  • DOI: 10.1063/1.4962847

Near-absolute Hugoniot measurements in aluminum to 500 GPa using a magnetically accelerated flyer plate technique
journal, October 2003

  • Knudson, M. D.; Lemke, R. W.; Hayes, D. B.
  • Journal of Applied Physics, Vol. 94, Issue 7
  • DOI: 10.1063/1.1604967

Density functional theory calculations of continuum lowering in strongly coupled plasmas
journal, March 2014

  • Vinko, S. M.; Ciricosta, O.; Wark, J. S.
  • Nature Communications, Vol. 5, Issue 1
  • DOI: 10.1038/ncomms4533

Equation of state for simulation of nanosecond laser ablation aluminium in water and air
journal, November 2015

Electronic structure of AlFeN films exhibiting crystallographic orientation change from c- to a-axis with Fe concentrations and annealing effect
journal, February 2020

The first data from the Orion laser: measurements of the spectrum of hot dense aluminium
journal, March 2016

Synthesis of the elements in stars: forty years of progress
text, January 1997

  • V., Smith, Verne; Icko, Iben Jr. ,; Chris, Sneden,
  • The University of North Carolina at Chapel Hill University Libraries
  • DOI: 10.17615/vfpg-zx82

First Principles Molecular Dynamics of Dense Plasmas
text, January 2001

  • W., Barbee III, T.; Surh, Michael P.; Yang, L. H.
  • The American Physical Society
  • DOI: 10.17877/de290r-489

The importance of finite-temperature exchange-correlation for warm dense matter calculations
text, January 2016

First-Principles Equation of State and Electronic Properties of Warm Dense Oxygen
text, January 2016

First-Principles Simulations of Warm Dense Lithium Fluoride
text, January 2017

First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons
text, January 2017

Works referencing / citing this record:

Theoretical investigation of the shock compressibility of copper in the average-atom approximation
journal, November 2018

  • Kadatskiy, M. A.; Khishchenko, K. V.
  • Physics of Plasmas, Vol. 25, Issue 11
  • DOI: 10.1063/1.5050248

Application of quantum-statistical methods to studies of thermodynamic and radiative processes in hot dense plasmas
journal, September 2019

  • Orlov, Nikolay Yu.; Kadatskiy, Maxim A.; Denisov, Oleg B.
  • Matter and Radiation at Extremes, Vol. 4, Issue 5
  • DOI: 10.1063/1.5096439

Quantum statistical approach for ionization potential depression in multi-component dense plasmas
journal, December 2019

Magnesium oxide at extreme temperatures and pressures studied with first-principles simulations
journal, December 2019

  • Soubiran, François; González-Cataldo, Felipe; Driver, Kevin P.
  • The Journal of Chemical Physics, Vol. 151, Issue 21
  • DOI: 10.1063/1.5126624

Thermal electronic properties of aluminum under pressure: The role of s p to 3 d electron transfer
journal, November 2019

Path integral Monte Carlo and density functional molecular dynamics simulations of warm dense MgSiO 3
journal, January 2020

  • González-Cataldo, Felipe; Soubiran, François; Peterson, Henry
  • Physical Review B, Vol. 101, Issue 2
  • DOI: 10.1103/physrevb.101.024107

Correlations between conduction electrons in dense plasmas
journal, January 2020

Ionization potential depression and Pauli blocking in degenerate plasmas at extreme densities
text, January 2018