Semi-Empirical Shadow Molecular Dynamics: A PyTorch Implementation

Extended Lagrangian Born–Oppenheimer molecular dynamics (XL-BOMD) in its most recent shadow potential energy version has been implemented in the semiempirical PyTorch-based software PySeQM. The implementation includes finite electronic temperatures, canonical density matrix perturbation theory, and...

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Veröffentlicht in:	Journal of chemical theory and computation 2023-06, Vol.19 (11), p.3209-3222
Hauptverfasser:	Kulichenko, Maksim, Barros, Kipton, Lubbers, Nicholas, Fedik, Nikita, Zhou, Guoqing, Tretiak, Sergei, Nebgen, Benjamin, Niklasson, Anders M. N.
Format:	Artikel
Sprache:	eng
Schlagworte:	approximation carbon nanomaterials energy Energy gap Equations of motion Graphics processing units inorganic and physical chemistry INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY Machine learning Molecular dynamics molecules optimization Perturbation theory Potential energy Quantum Electronic Structure Shadows Simulation
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