Phonons of metallic hydrogen with quantum Monte Carlo

Ly, Kevin K.; Ceperley, David M.

doi:10.1063/5.0077749

Title: Phonons of metallic hydrogen with quantum Monte Carlo

Journal Article · 23 January 2022 · Journal of Chemical Physics

DOI: https://doi.org/10.1063/5.0077749 · OSTI ID:1979010

^[1];

^[2]

Univ. of Illinois at Urbana-Champaign, IL (United States); Univ. of Illinois at Urbana-Champaign, IL (United States)
Univ. of Illinois at Urbana-Champaign, IL (United States)

Here, we describe a simple scheme to perform phonon calculations with quantum Monte Carlo (QMC) methods and demonstrate it on metallic hydrogen. Because of the energy and length scales of metallic hydrogen and the statistical noise inherent to QMC methods, the conventional manner of calculating force constants is prohibitively expensive. We show that our alternate approach is nearly 100 times more efficient in resolving the force constants needed to calculate the phonon spectrum in the harmonic approximation. This requires only the calculation of atomic forces, as in the conventional approach, and otherwise little or no programmatic modification.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Univ. of Illinois at Urbana-Champaign, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0020177

OSTI ID:: 1979010

Journal Information:: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 4 Vol. 156; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (29)

PHON: A program to calculate phonons using the small displacement method Alfè, Dario Computer Physics Communications, Vol. 180, Issue 12 https://doi.org/10.1016/j.cpc.2009.03.010	journal	December 2009
First principles phonon calculations in materials science Togo, Atsushi; Tanaka, Isao Scripta Materialia, Vol. 108 https://doi.org/10.1016/j.scriptamat.2015.07.021	journal	November 2015
A random‐walk simulation of the Schrödinger equation: H ⁺ ₃ Anderson, James B. The Journal of Chemical Physics, Vol. 63, Issue 4 https://doi.org/10.1063/1.431514	journal	August 1975
Direct evaluation of the force constant matrix in quantum Monte Carlo Liu, Y. Y. F.; Andrews, B.; Conduit, G. J. The Journal of Chemical Physics, Vol. 150, Issue 3 https://doi.org/10.1063/1.5070138	journal	January 2019
Probing anharmonic phonons by quantum correlators: A path integral approach Morresi, T.; Paulatto, L.; Vuilleumier, R. The Journal of Chemical Physics, Vol. 154, Issue 22 https://doi.org/10.1063/5.0050450	journal	June 2021
The Monte Carlo Method Metropolis, Nicholas; Ulam, S. Journal of the American Statistical Association, Vol. 44, Issue 247 https://doi.org/10.1080/01621459.1949.10483310	journal	September 1949
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials Giannozzi, Paolo; Baroni, Stefano; Bonini, Nicola Journal of Physics: Condensed Matter, Vol. 21, Issue 39, Article No. 395502 https://doi.org/10.1088/0953-8984/21/39/395502	journal	September 2009
Anharmonic force constants extracted from first-principles molecular dynamics: applications to heat transfer simulations Tadano, T.; Gohda, Y.; Tsuneyuki, S. Journal of Physics: Condensed Matter, Vol. 26, Issue 22 https://doi.org/10.1088/0953-8984/26/22/225402	journal	May 2014
Advanced capabilities for materials modelling with Quantum ESPRESSO Giannozzi, P.; Andreussi, O.; Brumme, T. Journal of Physics: Condensed Matter, Vol. 29, Issue 46 https://doi.org/10.1088/1361-648x/aa8f79	journal	October 2017
`QMCPACK` : an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids Kim, Jeongnim; Baczewski, Andrew D.; Beaudet, Todd D. Journal of Physics: Condensed Matter, Vol. 30, Issue 19 https://doi.org/10.1088/1361-648x/aab9c3	journal	April 2018
Twist-averaged boundary conditions in continuum quantum Monte Carlo algorithms Lin, C.; Zong, F. H.; Ceperley, D. M. Physical Review E, Vol. 64, Issue 1 https://doi.org/10.1103/PhysRevE.64.016702	journal	June 2001
Accurate, Efficient, and Simple Forces Computed with Quantum Monte Carlo Methods Chiesa, Simone; Ceperley, D. M.; Zhang, Shiwei Physical Review Letters, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevLett.94.036404	journal	January 2005
Possibility of metastable atomic metallic hydrogen Tenney, Craig M.; Sharkey, Keeper L.; McMahon, Jeffrey M. Physical Review B, Vol. 102, Issue 22 https://doi.org/10.1103/physrevb.102.224108	journal	December 2020
Phonon-mode specific contributions to room-temperature superconductivity in atomic hydrogen at high pressures Verma, Ashok K.; Modak, P.; Schrodi, Fabian Physical Review B, Vol. 103, Issue 9 https://doi.org/10.1103/physrevb.103.094505	journal	March 2021
Atomic forces by quantum Monte Carlo: Application to phonon dispersion calculations Nakano, Kousuke; Morresi, Tommaso; Casula, Michele Physical Review B, Vol. 103, Issue 12 https://doi.org/10.1103/physrevb.103.l121110	journal	March 2021
Self-interaction correction to density-functional approximations for many-electron systems Perdew, J. P.; Zunger, Alex Physical Review B, Vol. 23, Issue 10, p. 5048-5079 https://doi.org/10.1103/physrevb.23.5048	journal	May 1981
Temperature dependent effective potential method for accurate free energy calculations of solids Hellman, Olle; Steneteg, Peter; Abrikosov, I. A. Physical Review B, Vol. 87, Issue 10 https://doi.org/10.1103/physrevb.87.104111	journal	March 2013
Quantum Monte Carlo applied to solids Shulenburger, Luke; Mattsson, Thomas R. Physical Review B, Vol. 88, Issue 24 https://doi.org/10.1103/physrevb.88.245117	journal	December 2013
Benchmarking exchange-correlation functionals for hydrogen at high pressures using quantum Monte Carlo Clay, Raymond C.; Mcminis, Jeremy; McMahon, Jeffrey M. Physical Review B, Vol. 89, Issue 18 https://doi.org/10.1103/physrevb.89.184106	journal	May 2014
Anharmonic effects in atomic hydrogen: Superconductivity and lattice dynamical stability Borinaga, Miguel; Errea, Ion; Calandra, Matteo Physical Review B, Vol. 93, Issue 17 https://doi.org/10.1103/physrevb.93.174308	journal	May 2016
Theory of finite size effects for electronic quantum Monte Carlo calculations of liquids and solids Holzmann, Markus; Clay, Raymond C.; Morales, Miguel A. Physical Review B, Vol. 94, Issue 3 https://doi.org/10.1103/physrevb.94.035126	journal	July 2016
Ground-State Structures of Atomic Metallic Hydrogen McMahon, Jeffrey M.; Ceperley, David M. Physical Review Letters, Vol. 106, Issue 16 https://doi.org/10.1103/physrevlett.106.165302	journal	April 2011
Metallic Hydrogen: A High-Temperature Superconductor? Ashcroft, N. W. Physical Review Letters, Vol. 21, Issue 26 https://doi.org/10.1103/physrevlett.21.1748	journal	December 1968
Crystal structure of atomic hydrogen Natoli, V.; Martin, Richard M.; Ceperley, D. M. Physical Review Letters, Vol. 70, Issue 13 https://doi.org/10.1103/physrevlett.70.1952	journal	March 1993
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
First-Principles Determination of the Soft Mode in Cubic ZrO 2 Parlinski, K.; Li, Z. Q.; Kawazoe, Y. Physical Review Letters, Vol. 78, Issue 21 https://doi.org/10.1103/physrevlett.78.4063	journal	May 1997
Reptation Quantum Monte Carlo: A Method for Unbiased Ground-State Averages and Imaginary-Time Correlations Baroni, Stefano; Moroni, Saverio Physical Review Letters, Vol. 82, Issue 24 https://doi.org/10.1103/physrevlett.82.4745	journal	June 1999
Ab initio Force Constant Approach to Phonon Dispersion Relations of Diamond and Graphite Kresse, G.; Furthmüller, J.; Hafner, J. Europhysics Letters (EPL), Vol. 32, Issue 9 https://doi.org/10.1209/0295-5075/32/9/005	journal	December 1995
Bootstrap Methods: Another Look at the Jackknife Efron, B. The Annals of Statistics, Vol. 7, Issue 1 https://doi.org/10.1214/aos/1176344552	journal	January 1979

Similar Records

Vector and parallel computers for quantum Monte Carlo computations

Conference · 1985 · OSTI ID:6278073

Reynolds, P J; Alexander, S; Logan, D; +1 more

Metals and Quantum Materials with Spin-orbit Interactions by Quantum Monte Carlo methods

Technical Report · 2023 · OSTI ID:2222899

Mitas, Lubos

Quantum Monte Carlo Calculations in Nuclear Theory

Technical Report · 2017 · OSTI ID:1483999

Williams, Timothy J.; Balakrishnan, Ramesh; Pieper, Steven C.; +4 more

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
Density functional theory
Electronic structure methods
Monte Carlo methods
Phonons

Title: Phonons of metallic hydrogen with quantum Monte Carlo

Citation Formats

References (29)

Similar Records

Related Subjects