Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo
Abstract
We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.
- Authors:
-
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Publication Date:
- Research Org.:
- Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
- Sponsoring Org.:
- USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1113293
- Alternate Identifier(s):
- OSTI ID: 1181241
- Report Number(s):
- SAND-2013-8384J
Journal ID: ISSN 1098-0121; PRBMDO; 476503
- Grant/Contract Number:
- AC04-94AL85000
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review. B, Condensed Matter and Materials Physics
- Additional Journal Information:
- Journal Volume: 90; Journal Issue: 14; Journal ID: ISSN 1098-0121
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS
Citation Formats
Shulenburger, L., Desjarlais, M. P., and Mattsson, T. R. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo. United States: N. p., 2014.
Web. doi:10.1103/PhysRevB.90.140104.
Shulenburger, L., Desjarlais, M. P., & Mattsson, T. R. Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo. United States. https://doi.org/10.1103/PhysRevB.90.140104
Shulenburger, L., Desjarlais, M. P., and Mattsson, T. R. Wed .
"Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo". United States. https://doi.org/10.1103/PhysRevB.90.140104. https://www.osti.gov/servlets/purl/1113293.
@article{osti_1113293,
title = {Theory of melting at high pressures: Amending density functional theory with quantum Monte Carlo},
author = {Shulenburger, L. and Desjarlais, M. P. and Mattsson, T. R.},
abstractNote = {We present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to address the longstanding discrepancy between density functional theory (DFT) calculations and diamond anvil cell (DAC) experiments on the melting curve of xenon, a noble gas solid where van der Waals binding is challenging for traditional DFT methods. The calculations show excellent agreement with data below 20 GPa and that the high-pressure melt curve is well described by a Lindemann behavior up to at least 80 GPa, a finding in stark contrast to DAC data.},
doi = {10.1103/PhysRevB.90.140104},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 14,
volume = 90,
place = {United States},
year = {Wed Oct 01 00:00:00 EDT 2014},
month = {Wed Oct 01 00:00:00 EDT 2014}
}
Free Publicly Available Full Text
Publisher's Version of Record
Other availability
Search WorldCat to find libraries that may hold this journal
Cited by: 14 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:
Cold melting and solid structures of dense lithium
journal, January 2011
- Guillaume, Christophe L.; Gregoryanz, Eugene; Degtyareva, Olga
- Nature Physics, Vol. 7, Issue 3
Turbulent mixing of metal and silicate during planet accretion — And interpretation of the Hf–W chronometer
journal, June 2010
- Dahl, Tais W.; Stevenson, David J.
- Earth and Planetary Science Letters, Vol. 295, Issue 1-2
High Melting Points of Tantalum in a Laser-Heated Diamond Anvil Cell
journal, June 2010
- Dewaele, Agnès; Mezouar, Mohamed; Guignot, Nicolas
- Physical Review Letters, Vol. 104, Issue 25
Melting of Iron at Earth's Inner Core Boundary Based on Fast X-ray Diffraction
journal, April 2013
- Anzellini, S.; Dewaele, A.; Mezouar, M.
- Science, Vol. 340, Issue 6131
Xenon Melting Curve to 80 GPa and Hybridization
journal, December 2005
- Ross, Marvin; Boehler, Reinhard; Söderlind, Per
- Physical Review Letters, Vol. 95, Issue 25
Xenon melting: Density functional theory versus diamond anvil cell experiments
journal, August 2006
- Belonoshko, A. B.; Davis, S.; Rosengren, A.
- Physical Review B, Vol. 74, Issue 5
Functional designed to include surface effects in self-consistent density functional theory
journal, August 2005
- Armiento, R.; Mattsson, A. E.
- Physical Review B, Vol. 72, Issue 8
van der Waals Interactions in Density-Functional Theory
journal, January 1996
- Andersson, Y.; Langreth, D. C.; Lundqvist, B. I.
- Physical Review Letters, Vol. 76, Issue 1
Shock Compression of Liquid Xenon to 130 GPa (1.3 Mbar)
journal, March 1982
- Nellis, W. J.; van Thiel, M.; Mitchell, A. C.
- Physical Review Letters, Vol. 48, Issue 12
Quantum Monte Carlo simulations of solids
journal, January 2001
- Foulkes, W. M. C.; Mitas, L.; Needs, R. J.
- Reviews of Modern Physics, Vol. 73, Issue 1
Quantum Monte Carlo applied to solids
journal, December 2013
- Shulenburger, Luke; Mattsson, Thomas R.
- Physical Review B, Vol. 88, Issue 24
Quantum Monte Carlo, density functional theory, and pair potential studies of solid neon
journal, January 2006
- Drummond, N. D.; Needs, R. J.
- Physical Review B, Vol. 73, Issue 2
Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions
journal, June 2014
- Benali, Anouar; Shulenburger, Luke; Romero, Nichols A.
- Journal of Chemical Theory and Computation, Vol. 10, Issue 8
Weak binding between two aromatic rings: Feeling the van der Waals attraction by quantum Monte Carlo methods
journal, July 2007
- Sorella, Sandro; Casula, Michele; Rocca, Dario
- The Journal of Chemical Physics, Vol. 127, Issue 1
Molecular hydrogen adsorbed on benzene: Insights from a quantum Monte Carlo study
journal, October 2008
- Beaudet, Todd D.; Casula, Michele; Kim, Jeongnim
- The Journal of Chemical Physics, Vol. 129, Issue 16
Quantum Monte Carlo Methods Describe Noncovalent Interactions with Subchemical Accuracy
journal, September 2013
- Dubecký, Matúš; Jurečka, Petr; Derian, René
- Journal of Chemical Theory and Computation, Vol. 9, Issue 10
Quantum Monte Carlo for noncovalent interactions: an efficient protocol attaining benchmark accuracy
journal, January 2014
- Dubecký, Matúš; Derian, René; Jurečka, Petr
- Phys. Chem. Chem. Phys., Vol. 16, Issue 38
A universal equation of state for solids
journal, July 1986
- Vinet, P.; Ferrante, J.; Smith, J. R.
- Journal of Physics C: Solid State Physics, Vol. 19, Issue 20
Melting of Iron under Earth’s Core Conditions from Diffusion Monte Carlo Free Energy Calculations
journal, August 2009
- Sola, Ester; Alfè, Dario
- Physical Review Letters, Vol. 103, Issue 7
Temperatures in the Earth's core from melting-point measurements of iron at high static pressures
journal, June 1993
- Boehler, R.
- Nature, Vol. 363, Issue 6429
Melting curve of aluminum up to 300 GPa obtained through ab initio molecular dynamics simulations
journal, September 2009
- Bouchet, J.; Bottin, F.; Jomard, G.
- Physical Review B, Vol. 80, Issue 9
Shock Compression of a Fifth Period Element: Liquid Xenon to 840 GPa
journal, August 2010
- Root, Seth; Magyar, Rudolph J.; Carpenter, John H.
- Physical Review Letters, Vol. 105, Issue 8
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
High-pressure phase diagram of the exp-6 model: The case of Xe
journal, July 2005
- Saija, Franz; Prestipino, Santi
- Physical Review B, Vol. 72, Issue 2
Molecular Dynamics Study of Melting and fcc-bcc Transitions in Xe
journal, October 2001
- Belonoshko, A. B.; Ahuja, R.; Johansson, B.
- Physical Review Letters, Vol. 87, Issue 16
Triple fcc-bcc-liquid point on the Xe phase diagram determined by the -phase method
journal, November 2008
- Belonoshko, Anatoly B.
- Physical Review B, Vol. 78, Issue 17
High-Pressure Melting Curves of Argon, Krypton, and Xenon: Deviation from Corresponding States Theory
journal, June 2001
- Boehler, Reinhard; Ross, Marvin; Söderlind, Per
- Physical Review Letters, Vol. 86, Issue 25
High fidelity equation of state for xenon
journal, January 2010
- Carpenter, J. H.; Flicker, D. G.; Root, S.
- EPJ Web of Conferences, Vol. 10
A simulation study of induced failure and recrystallization of a perfect MgO crystal under non-hydrostatic compression; application to melting in the diamond-anvil cell
journal, June 1997
- Belonoshko, Anatoly B.; Dubrovinsky, Leonid S.
- American Mineralogist, Vol. 82, Issue 5-6
Works referencing / citing this record:
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
journal, May 2016
- Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.
- The Journal of Chemical Physics, Vol. 144, Issue 17
Quantitative estimation of localization errors of 3 d transition metal pseudopotentials in diffusion Monte Carlo
journal, July 2017
- Dzubak, Allison L.; Krogel, Jaron T.; Reboredo, Fernando A.
- The Journal of Chemical Physics, Vol. 147, Issue 2
Thermodynamic integration by neural network potentials based on first-principles dynamic calculations
journal, December 2019
- Fukushima, Shogo; Ushijima, Eisaku; Kumazoe, Hiroyuki
- Physical Review B, Vol. 100, Issue 21
Cohesive energy and structural parameters of binary oxides of groups IIA and IIIB from diffusion quantum Monte Carlo
text, January 2016
- Santana, Juan A.; Krogel, Jaron T.; Kent, Paul R. C.
- arXiv