thermal properties at low temperature via quasi harmonic approximation ? MD is wrong at low temperature .... it never equilibrates and is classical. stefano
On 04/15/2011 08:31 AM, Shyam Khambholja wrote: > Thank you Prof. Stefano and others, > > I need accuracy up to that level to calculate thermal properties at low > temperatures. > also, i need it to calculate thermal properties numerically. > > also, I have done a try, in which I interpolated calculated total energies, > upto 10 digits, bur it gave me errors. > > again thanks, > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://www.democritos.it/mailman/listinfo/pw_forum -------------- next part -------------- An HTML attachment was scrubbed... URL: http://www.democritos.it/pipermail/pw_forum/attachments/20110415/d405fc5c/attachment.htm
