نتایج جستجو برای: ab initio
تعداد نتایج: 43199 فیلتر نتایج به سال:
Journal:
:Proceedings of the National Academy of Sciences
1982
2013
Thomas D. Kühne
Computer simulation methods, such as Monte Carlo or Molecular Dynamics, are very powerful computational techniques that provide detailed and essentially exact information on classical many-body problems. With the advent of ab-initio molecular dynamics, where the forces are computed on-the-fly by accurate electronic structure calculations, the scope of either method has been greatly extended. Th...
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