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Ab-initio molecular dynamics for high-pressure liquid Hydrogen
| Content Provider | Semantic Scholar |
|---|---|
| Author | Sorella, Sandro Attaccalite, Claudio |
| Copyright Year | 2007 |
| 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 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 friction matrix. A first application to the high-density phase of Hydrogen is given, supporting the stability of the liquid phase at = 300GP a and = 400K. |
| File Format | PDF HTM / HTML |
| Alternate Webpage(s) | https://arxiv.org/pdf/cond-mat/0703800v1.pdf |
| Language | English |
| Access Restriction | Open |
| Content Type | Text |
| Resource Type | Article |
