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}
}
Web of Science
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