Python package for eigenchannels, vibrations and inelastic electron transport based on SIESTA/TranSIESTA DFT
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Jul 29, 2024 - Python
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phonons
Here are 8 public repositories matching this topic...
Monte Carlo simulator of phonon and heat transport in nanostructures
python phonons thermodynamics thermal-conductivity raytracing monte-carlo-simulation physics-simulation nanostructures
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Apr 1, 2025 - Python
Python program for analyzing the output files of phonopy.
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Sep 14, 2021 - Python
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..
python machine-learning molecular-dynamics phonons phonopy vasp density-functional-theory spectroscopy raman molecular-dynamics-trajectories polarizability vibrational-analysis graph-neural-networks vasp-calculations raman-spectroscopy molecular-dynamics-analysis raman-spectra vasp-processing raman-cross-section raman-spectrum
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Jun 2, 2025 - Python
A Python package for numerical quantum mechanics of chain-like systems based on tensor trains
phonons matrix-product-states quantum-dynamics slim-decomposition schroedinger-equation tensor-trains excitons excitonic-energy-transport exciton-phonon-coupling low-rank-tensor-decomposition quantum-classical-dynamics ehrenfest-dynamics
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Sep 4, 2024 - Python
Python code to simulate phonon transport in nanodevices using the Monte Carlo method from ab-initio phonon data.
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Apr 26, 2025 - Python
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