atomic scale simulation condensed matter physics force constants gpumd hiphive machine learning potentials molecular dynamics neural network potentials phonons physics python thermal conductivity thermal transport

adps phonons phonopy thermal-motion vasp

ehrenfest-dynamics exciton-phonon-coupling excitonic-energy-transport excitons low-rank-tensor-decomposition matrix-product-states phonons quantum-classical-dynamics quantum-dynamics schroedinger-equation slim-decomposition tensor-trains