Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem
Abstract
We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.
- Authors:
-
- Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States); Univ. of California, Berkeley, CA (United States). Department of Chemistry
- Univ. of California, Irvine, CA (United States). Dept. of Physics and Astronomy
- Univ. of California, Irvine, CA (United States). Dept. of Chemistry and Dept. of Physics and Astronomy
- Publication Date:
- Research Org.:
- Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)
- Sponsoring Org.:
- USDOE
- OSTI Identifier:
- 1389980
- Alternate Identifier(s):
- OSTI ID: 1256152
- Report Number(s):
- LLNL-JRNL-689945
Journal ID: ISSN 0031-9007; PRLTAO
- Grant/Contract Number:
- AC52-07NA27344; FG02-97ER25308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Letters
- Additional Journal Information:
- Journal Volume: 116; Journal Issue: 23; Journal ID: ISSN 0031-9007
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Pribram-Jones, Aurora, Grabowski, Paul E., and Burke, Kieron. Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem. United States: N. p., 2016.
Web. doi:10.1103/PhysRevLett.116.233001.
Pribram-Jones, Aurora, Grabowski, Paul E., & Burke, Kieron. Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem. United States. https://doi.org/10.1103/PhysRevLett.116.233001
Pribram-Jones, Aurora, Grabowski, Paul E., and Burke, Kieron. Wed .
"Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem". United States. https://doi.org/10.1103/PhysRevLett.116.233001. https://www.osti.gov/servlets/purl/1389980.
@article{osti_1389980,
title = {Thermal Density Functional Theory: Time-Dependent Linear Response and Approximate Functionals from the Fluctuation-Dissipation Theorem},
author = {Pribram-Jones, Aurora and Grabowski, Paul E. and Burke, Kieron},
abstractNote = {We present that the van Leeuwen proof of linear-response time-dependent density functional theory (TDDFT) is generalized to thermal ensembles. This allows generalization to finite temperatures of the Gross-Kohn relation, the exchange-correlation kernel of TDDFT, and fluctuation dissipation theorem for DFT. Finally, this produces a natural method for generating new thermal exchange-correlation approximations.},
doi = {10.1103/PhysRevLett.116.233001},
journal = {Physical Review Letters},
number = 23,
volume = 116,
place = {United States},
year = {Wed Jun 08 00:00:00 EDT 2016},
month = {Wed Jun 08 00:00:00 EDT 2016}
}
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Works referenced in this record:
A Parameter-Free Density Functional That Works for Noncovalent Interactions
journal, April 2011
- Eshuis, Henk; Furche, Filipp
- The Journal of Physical Chemistry Letters, Vol. 2, Issue 9
Dynamic linear response of many-electron systems: An integral formulation of density-functional theory
journal, December 1988
- Yang, Weitao
- Physical Review A, Vol. 38, Issue 11
Invertibility of the retarded response functions for initial mixed states: application to one-body reduced density matrix functional theory
journal, November 2015
- Giesbertz, K. J. H.
- Molecular Physics, Vol. 114, Issue 7-8
Probing the Interiors of the Ice Giants: Shock Compression of Water to 700 GPa and
journal, February 2012
- Knudson, M. D.; Desjarlais, M. P.; Lemke, R. W.
- Physical Review Letters, Vol. 108, Issue 9
Exact Conditions in Finite-Temperature Density-Functional Theory
journal, October 2011
- Pittalis, S.; Proetto, C. R.; Floris, A.
- Physical Review Letters, Vol. 107, Issue 16
Time-dependent density functional theory: Past, present, and future
journal, August 2005
- Burke, Kieron; Werschnik, Jan; Gross, E. K. U.
- The Journal of Chemical Physics, Vol. 123, Issue 6
Local density-functional theory of frequency-dependent linear response
journal, December 1985
- Gross, E. K. U.; Kohn, Walter
- Physical Review Letters, Vol. 55, Issue 26
Current-density functional theory of the response of solids
journal, July 2003
- Maitra, Neepa T.; Souza, Ivo; Burke, Kieron
- Physical Review B, Vol. 68, Issue 4
Key Concepts in Time-Dependent Density-Functional Theory
journal, June 2001
- Van Leeuwen, Robert
- International Journal of Modern Physics B, Vol. 15, Issue 14
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
Reduced coupled-mode approach to electron-ion energy relaxation
journal, July 2013
- Chapman, D. A.; Vorberger, J.; Gericke, D. O.
- Physical Review E, Vol. 88, Issue 1
Excitations and benchmark ensemble density functional theory for two electrons
journal, May 2014
- Pribram-Jones, Aurora; Yang, Zeng-hui; Trail, John R.
- The Journal of Chemical Physics, Vol. 140, Issue 18
Nonexistence of a Taylor expansion in time due to cusps
journal, October 2013
- Yang, Zeng-hui; Burke, Kieron
- Physical Review A, Vol. 88, Issue 4
Hohenberg-Kohn theorem for time-dependent ensembles
journal, March 1985
- Li, Tie-cheng; Tong, Pei-qing
- Physical Review A, Vol. 31, Issue 3
Kohn-Sham equation for time-dependent ensembles
journal, June 1985
- Li, Tiecheng; Li, Yanmin
- Physical Review A, Vol. 31, Issue 6
Several Theorems in Time-Dependent Density Functional Theory
journal, January 1999
- Hessler, Paul; Park, Jang; Burke, Kieron
- Physical Review Letters, Vol. 82, Issue 2
Demixing of Hydrogen and Helium at Megabar Pressures
journal, March 2009
- Lorenzen, Winfried; Holst, Bastian; Redmer, Ronald
- Physical Review Letters, Vol. 102, Issue 11
Energy Loss and Charge Transfer of Argon in a Laser-Generated Carbon Plasma
journal, March 2013
- Frank, A.; Blažević, A.; Bagnoud, V.
- Physical Review Letters, Vol. 110, Issue 11
Laser-Driven Implosion of Spherical DT Targets to Thermonuclear Burn Conditions
journal, January 1973
- Clarke, J. S.; Fisher, H. N.; Mason, R. J.
- Physical Review Letters, Vol. 30, Issue 3
Unified Approach for Molecular Dynamics and Density-Functional Theory
journal, November 1985
- Car, R.; Parrinello, M.
- Physical Review Letters, Vol. 55, Issue 22
Linear density response function within the time-dependent exact-exchange approximation
journal, September 2008
- Hellgren, Maria; von Barth, Ulf
- Physical Review B, Vol. 78, Issue 11
Accurate Homogeneous Electron Gas Exchange-Correlation Free Energy for Local Spin-Density Calculations
journal, February 2014
- Karasiev, Valentin V.; Sjostrom, Travis; Dufty, James
- Physical Review Letters, Vol. 112, Issue 7
Effect of Cusps in Time-Dependent Quantum Mechanics
journal, February 2012
- Yang, Zeng-hui; Maitra, Neepa T.; Burke, Kieron
- Physical Review Letters, Vol. 108, Issue 6
Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965
- Kohn, W.; Sham, L. J.
- Physical Review, Vol. 140, Issue 4A, p. A1133-A1138
Nonequilibrium Many-Body Theory of Quantum Systems
book, March 2013
- Stefanucci, Gianluca; van Leeuwen, Robert
DFT: A Theory Full of Holes?
journal, April 2015
- Pribram-Jones, Aurora; Gross, David A.; Burke, Kieron
- Annual Review of Physical Chemistry, Vol. 66, Issue 1
Fast computation of molecular random phase approximation correlation energies using resolution of the identity and imaginary frequency integration
journal, June 2010
- Eshuis, Henk; Yarkony, Julian; Furche, Filipp
- The Journal of Chemical Physics, Vol. 132, Issue 23
Sequestration of Noble Gases in Giant Planet Interiors
journal, March 2010
- Wilson, Hugh F.; Militzer, Burkhard
- Physical Review Letters, Vol. 104, Issue 12
Viscosity and mutual diffusion of deuterium-tritium mixtures in the warm-dense-matter regime
journal, September 2010
- Kress, J. D.; Cohen, James S.; Horner, D. A.
- Physical Review E, Vol. 82, Issue 3
Exact Conditions and Their Relevance in TDDFT
book, January 2012
- Wagner, Lucas O.; Yang, Zeng-hui; Burke, Kieron
- Fundamentals of Time-Dependent Density Functional Theory
Ab Initio Equation of State Data for Hydrogen, Helium, and Water and the Internal Structure of Jupiter
journal, August 2008
- Nettelmann, Nadine; Holst, Bastian; Kietzmann, André
- The Astrophysical Journal, Vol. 683, Issue 2
Solubility of Water ice in Metallic Hydrogen: Consequences for core Erosion in gas Giant Planets
journal, December 2011
- Wilson, H. F.; Militzer, B.
- The Astrophysical Journal, Vol. 745, Issue 1
Thermodynamics and Correlational Properties of Finite-Temperature Electron Liquids in the Singwi-Tosi-Land-Sjölander Approximation
journal, July 1986
- Tanaka, Shigenori; Ichimaru, Setsuo
- Journal of the Physical Society of Japan, Vol. 55, Issue 7
Rocky Core Solubility in Jupiter and Giant Exoplanets
journal, March 2012
- Wilson, Hugh F.; Militzer, Burkhard
- Physical Review Letters, Vol. 108, Issue 11
Exchange-correlation energy of a metallic surface: Wave-vector analysis
journal, March 1977
- Langreth, David C.; Perdew, John P.
- Physical Review B, Vol. 15, Issue 6
Comparison of electron–ion energy transfer in dense plasmas obtained from numerical simulations and quantum kinetic theory
journal, March 2014
- Vorberger, J.; Gericke, D. O.
- High Energy Density Physics, Vol. 10
Molecular dynamics simulations and generalized Lenard-Balescu calculations of electron-ion temperature equilibration in plasmas
journal, October 2012
- Benedict, Lorin X.; Surh, Michael P.; Castor, John I.
- Physical Review E, Vol. 86, Issue 4
Quantum Theory of Electrical Transport Phenomena
journal, November 1957
- Kohn, W.; Luttinger, J. M.
- Physical Review, Vol. 108, Issue 3
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
Measurement of Charged-Particle Stopping in Warm Dense Plasma
journal, May 2015
- Zylstra, A. B.; Frenje, J. A.; Grabowski, P. E.
- Physical Review Letters, Vol. 114, Issue 21
Inhomogeneous Electron Gas
journal, November 1964
- Hohenberg, P.; Kohn, W.
- Physical Review, Vol. 136, Issue 3B, p. B864-B871
Laser Compression of Matter to Super-High Densities: Thermonuclear (CTR) Applications
journal, September 1972
- Nuckolls, John; Wood, Lowell; Thiessen, Albert
- Nature, Vol. 239, Issue 5368, p. 139-142
DFT in a nutshell
journal, July 2012
- Burke, Kieron; Wagner, Lucas O.
- International Journal of Quantum Chemistry, Vol. 113, Issue 2
Europe Aims for a Cut-Rate Superlaser to Power Future Particle Accelerators
journal, August 2013
- Clery, Daniel
- Science, Vol. 341, Issue 6147
Frequency-dependent v -representability in density-functional theory
journal, June 1987
- Mearns, Daniel; Kohn, Walter
- Physical Review A, Vol. 35, Issue 11
Assessment of correlation energies based on the random-phase approximation
journal, April 2012
- Paier, Joachim; Ren, Xinguo; Rinke, Patrick
- New Journal of Physics, Vol. 14, Issue 4
Hellmann-Feynman, virial, and scaling requisites for the exact universal density functionals. Shape of the correlation potential and diamagnetic susceptibility for atoms
journal, October 1985
- Levy, Mel; Perdew, John P.
- Physical Review A, Vol. 32, Issue 4
New Phases of Water Ice Predicted at Megabar Pressures
journal, November 2010
- Militzer, Burkhard; Wilson, Hugh F.
- Physical Review Letters, Vol. 105, Issue 19
X-ray Thomson scattering in high energy density plasmas
journal, December 2009
- Glenzer, Siegfried H.; Redmer, Ronald
- Reviews of Modern Physics, Vol. 81, Issue 4
Ab Initio Equation of State for Hydrogen-Helium Mixtures with Recalibration of the Giant-Planet Mass-Radius Relation
journal, August 2013
- Militzer, B.; Hubbard, W. B.
- The Astrophysical Journal, Vol. 774, Issue 2
Thermal Properties of the Inhomogeneous Electron Gas
journal, March 1965
- Mermin, N. David
- Physical Review, Vol. 137, Issue 5A
Invertibility of retarded response functions for Laplace transformable potentials: Application to one-body reduced density matrix functional theory
journal, August 2015
- Giesbertz, K. J. H.
- The Journal of Chemical Physics, Vol. 143, Issue 5
Electron liquid at any degeneracy
journal, August 1986
- Dandrea, R. G.; Ashcroft, N. W.; Carlsson, A. E.
- Physical Review B, Vol. 34, Issue 4
Theoretical approaches to x-ray absorption fine structure
journal, July 2000
- Rehr, J. J.; Albers, R. C.
- Reviews of Modern Physics, Vol. 72, Issue 3
Global fixed-point proof of time-dependent density-functional theory
journal, June 2011
- Ruggenthaler, M.; van Leeuwen, R.
- EPL (Europhysics Letters), Vol. 95, Issue 1
Laser acceleration in novel media
journal, May 2014
- Tajima, T.
- The European Physical Journal Special Topics, Vol. 223, Issue 6
Gradient corrections to the exchange-correlation free energy
journal, October 2014
- Sjostrom, Travis; Daligault, Jérôme
- Physical Review B, Vol. 90, Issue 15
Exchange and correlation potentials for electron-ion systems at finite temperatures
journal, November 1984
- Perrot, François; Dharma-wardana, M. W. C.
- Physical Review A, Vol. 30, Issue 5
Works referencing / citing this record:
Warming Up Density Functional Theory
book, November 2017
- Smith, Justin C.; Sagredo, Francisca; Burke, Kieron
- Frontiers of Quantum Chemistry
Finite Temperatures by Means of Zero Kelvin Kohn-Sham Formalism of Density-Functional Theory
journal, July 2019
- Querne, Mateus B. P.; Vieira, Daniel
- Brazilian Journal of Physics, Vol. 49, Issue 5
The static local field correction of the warm dense electron gas: An ab initio path integral Monte Carlo study and machine learning representation
journal, November 2019
- Dornheim, T.; Vorberger, J.; Groth, S.
- The Journal of Chemical Physics, Vol. 151, Issue 19
Functional theories of thermoelectric phenomena
journal, December 2016
- Eich, F. G.; Di Ventra, M.; Vignale, G.
- Journal of Physics: Condensed Matter, Vol. 29, Issue 6
Ab initio Path Integral Monte Carlo Results for the Dynamic Structure Factor of Correlated Electrons: From the Electron Liquid to Warm Dense Matter
journal, December 2018
- Dornheim, T.; Groth, S.; Vorberger, J.
- Physical Review Letters, Vol. 121, Issue 25
Functional theories of thermoelectric phenomena
text, January 2016
- Eich, F. G.; Di Ventra, M.; Vignale, G.
- arXiv
Ab initio Exchange-Correlation Free Energy of the Uniform Electron Gas at Warm Dense Matter Conditions
text, January 2017
- Groth, Simon; Dornheim, Tobias; Sjostrom, Travis
- arXiv