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Accelerating ab initio Molecular Dynamics and Probing the Weak Dispersive Forces in Dense Liquid Hydrogen

Mazzola, Guglielmo
•
Sorella, Sandro
2017
  • journal article

Periodico
PHYSICAL REVIEW LETTERS
Abstract
We propose an ab initio molecular dynamics method, capable of dramatically reducing the autocorrelation time required for the simulation of classical and quantum particles at finite temperatures. The method is based on an efficient implementation of a first order Langevin dynamics modified by means of a suitable, position dependent acceleration matrix S. Here, we apply this technique to both Lennard-Jones models, to demonstrate the accuracy and speeding-up of the sampling, and within a quantum Monte Carlo based wave function approach, for determining the phase diagram of high-pressure hydrogen with simulations much longer than the autocorrelation time. With the proposed method, we are able to equilibrate in a few hundred steps even close to the liquid-liquid phase transition (LLT). Within our approach, we find that the LLT transition is consistent with recent density functionals predicting a much larger transition pressure when the long range dispersive forces are taken into account.
DOI
10.1103/PhysRevLett.118.015703
WOS
WOS:000391474900010
Archivio
http://hdl.handle.net/20.500.11767/47201
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-85009433287
https://arxiv.org/abs/1605.08423
Diritti
closed access
Soggetti
  • molecular dynamics

  • Settore FIS/03 - Fisi...

Scopus© citazioni
16
Data di acquisizione
Jun 2, 2022
Vedi dettagli
Web of Science© citazioni
20
Data di acquisizione
Mar 26, 2024
Visualizzazioni
1
Data di acquisizione
Apr 19, 2024
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