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EnglishQuantum Monte Carlo methods are the most accurate algorithms for predicting properties of general quantum systems. We briefly introduce ground state, path integral at finite temperature and coupled-electron Monte Carlo methods, their merits and limitations. We then discuss recent calculations using these methods for dense liquid hydrogen as in undergoes a molecular atomic (metal/insulator) transition. We then discuss a procedure that can be used to assess electronic density functionals, which in turn can be used on a larger scale for first principles calculations and apply this technique to dense hydrogen and liquid water.
| Titolo: | First Principles Methods: A Perspective From Quantum Monte Carlo | |
| Autori: | ||
| Data di pubblicazione: | 2013 | |
| Rivista: | ||
| Abstract: | Quantum Monte Carlo methods are the most accurate algorithms for predicting properties of general quantum systems. We briefly introduce ground state, path integral at finite temperature and coupled-electron Monte Carlo methods, their merits and limitations. We then discuss recent calculations using these methods for dense liquid hydrogen as in undergoes a molecular atomic (metal/insulator) transition. We then discuss a procedure that can be used to assess electronic density functionals, which in turn can be used on a larger scale for first principles calculations and apply this technique to dense hydrogen and liquid water. | |
| Handle: | http://hdl.handle.net/11697/4516 | |
| Appare nelle tipologie: | 1.1 Articolo in rivista |
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