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Interatomic forces at close distances Date: 2010/04/18 23:59 Name: Daniel Hello all. I'm trying to use OpenMX to obtain the interatomic forces between Cu-He and Nb-He to make a potential for classical MD. The supplied PAO's for Cu for example have at least a core radius of 4.5 a.u. (am I reading this right) and 5.0 a.u for He. Can I safely use those for closer interatomic spacings (like interstitial He in Cu)? Isn't "core overlap" going to be a problem?

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Re: Interatomic forces at close distances ( No.1 ) Date: 2010/04/22 05:29 Name: Daniel Ok, I see now that this question is ill posed at best, as the PAO cut-off has nothing to do with the pseudopotential core size. I did some calculations now starting at spacings of <0.5Ang up to 5Ang. The calculated interaction energies (LDA with GDC solver) differ greatly from the ZBL potential (fitted to nuclear scattering). Is such a calculation at short interatomic distances at laa possible?

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