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  4. Molecular dynamics Ab initio molecular dynamics calculation program CPMD using the Car-Parinello method (HPC Systems Co., Ltd.)

Molecular dynamics Ab initio molecular dynamics calculation program CPMD using the Car-Parinello method
HPC Systems Co., Ltd.

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■Product overview

CPMD is a parallelized ab initio method based on density functional theory (DFT), plane wave/pseudopotential method, and Car-Parinello method (CP method), developed and managed by the CPMD consortium. (ab initio) Molecular dynamics calculation (MD) program. The CP method is a method that dramatically improves computational efficiency by boldly abandoning adiabatic approximations. In addition to MD simulation calculations, structural optimization, Born-Oppenheimer (BO) approximation, path integral molecular dynamics (MD), response functions, QM/MM methods, and excited state calculations are also available. It can be downloaded free of charge for personal and non-commercial use only.

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    Molecular dynamics Ab initio molecular dynamics calculation program CPMD using the Car-Parinello method

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