期刊
PHYSICAL REVIEW LETTERS
卷 100, 期 11, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.100.114501
关键词
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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 similar or equal to 300 GPa and similar or equal to 400 K.
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