[CP2K-user] [CP2K:14294] Is there any basis set updating during Car–Parrinello molecular dynamics?
wc0... at gmail.com
Thu Nov 26 22:26:25 UTC 2020
Dear Professor Kühne,
Thank you so much for your answer. I appreciate your help!
在2020年11月26日星期四 UTC-5 上午2:51:12<tkuehne> 写道：
> Dear CC?,
> yes the basis functions are atom centered and hence move with the atoms
> that the overlap integrals needs to be recomputed whenever the positions
> are updated
> (e.g. geometry optimization, molecular dynamics, etc.). By default in CP2K
> MD simulations are conducted by means of the Born-Oppenheimer scheme (the
> original CPMD method is not implemented), i.e. in every time-step a
> electronic structure calculation is conducted.
> The de facto standard in CP2K are so-called „molecularly optimized“ basis
> set (aka
> MOLOPT basis), whose Gaussian exponents and contraction coefficients are
> based on molecular systems using an objective function that is the sum of
> the total
> energy and the logarithm of the condition number of the overlap matrix. In
> this way,
> contrary to typical augmented basis sets, the overlap matrix is generally
> well conditioned,
> so that there are NO near linear dependencies in the basis, even for
> periodic systems!
> Thomas Kühne
> Am 26.11.2020 um 00:48 schrieb C C <w... at gmail.com>:
> I have a very naive question. According to
> CP2K adopted atomic centered Gaussian.
> From what I understood, in CPMD calculation, the potential energy surface
> is calculated on the fly (not prior constructed). During the MD simulation,
> nuclei changed their positions and overlap integrals will change. Will CP2K
> update its basis, i.e., adjust the center of basis function? Is there any
> near dependence in the calculation?
> Thank you very much!
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> Thomas D. Kühne
> Dynamics of Condensed Matter
> Chair of Theoretical Chemistry
> University of Paderborn
> Warburger Str. 100
> D-33098 Paderborn
> td... at mail.upb.de
> +49/(0)5251/60-5726 <+49%205251%20605726>
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