Literature DB >> 18517790

Stable liquid hydrogen at high pressure by a novel Ab initio molecular-dynamics calculation.

Claudio Attaccalite1, Sandro Sorella.   

Abstract

We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: (i) the forces are computed with finite and small variance, which allows the simulation of a large number of atoms, (ii) the statistical noise corresponding to the forces is used to drive the dynamics at finite temperature by means of an appropriate Langevin dynamics. A first application to the high-density phase of hydrogen is given, supporting the stability of the liquid phase at approximately 300 GPa and approximately 400 K.

Entities:  

Year:  2008        PMID: 18517790     DOI: 10.1103/PhysRevLett.100.114501

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  13 in total

1.  Conductive dense hydrogen.

Authors:  M I Eremets; I A Troyan
Journal:  Nat Mater       Date:  2011-11-13       Impact factor: 43.841

2.  Evidence for a first-order liquid-liquid transition in high-pressure hydrogen from ab initio simulations.

Authors:  Miguel A Morales; Carlo Pierleoni; Eric Schwegler; D M Ceperley
Journal:  Proc Natl Acad Sci U S A       Date:  2010-06-21       Impact factor: 11.205

3.  Bonding changes in hot fluid hydrogen at megabar pressures.

Authors:  Natarajan Subramanian; Alexander F Goncharov; Viktor V Struzhkin; Maddury Somayazulu; Russell J Hemley
Journal:  Proc Natl Acad Sci U S A       Date:  2011-03-29       Impact factor: 11.205

4.  Evidence of a liquid-liquid phase transition in hot dense hydrogen.

Authors:  Vasily Dzyabura; Mohamed Zaghoo; Isaac F Silvera
Journal:  Proc Natl Acad Sci U S A       Date:  2013-04-29       Impact factor: 11.205

5.  Reaction pathways by quantum Monte Carlo: insight on the torsion barrier of 1,3-butadiene, and the conrotatory ring opening of cyclobutene.

Authors:  Matteo Barborini; Leonardo Guidoni
Journal:  J Chem Phys       Date:  2012-12-14       Impact factor: 3.488

6.  Structural Optimization by Quantum Monte Carlo: Investigating the Low-Lying Excited States of Ethylene.

Authors:  Matteo Barborini; Sandro Sorella; Leonardo Guidoni
Journal:  J Chem Theory Comput       Date:  2012-04-10       Impact factor: 6.006

7.  Molecular Properties by Quantum Monte Carlo: An Investigation on the Role of the Wave Function Ansatz and the Basis Set in the Water Molecule.

Authors:  Andrea Zen; Ye Luo; Sandro Sorella; Leonardo Guidoni
Journal:  J Chem Theory Comput       Date:  2013-10-08       Impact factor: 6.006

8.  Optimized Structure and Vibrational Properties by Error Affected Potential Energy Surfaces.

Authors:  Andrea Zen; Delyan Zhelyazov; Leonardo Guidoni
Journal:  J Chem Theory Comput       Date:  2012-11-13       Impact factor: 6.006

9.  Ground State Geometries of Polyacetylene Chains from Many-Particle Quantum Mechanics.

Authors:  Matteo Barborini; Leonardo Guidoni
Journal:  J Chem Theory Comput       Date:  2015-09-08       Impact factor: 6.006

10.  Unexpectedly high pressure for molecular dissociation in liquid hydrogen by electronic simulation.

Authors:  Guglielmo Mazzola; Seiji Yunoki; Sandro Sorella
Journal:  Nat Commun       Date:  2014-03-19       Impact factor: 14.919

View more

北京卡尤迪生物科技股份有限公司 © 2022-2023.