24 citations · 47 across the 5 of their papers we have counts for
5 papers
Overcoming the Size Limit of First Principles Molecular Dynamics Simulations with an In-Distribution Substructure Embedding Active Learner
Lingyu Kong, Jielan Li, Lixin Sun +7
Large-scale first principles molecular dynamics are crucial for simulating complex processes in chemical, biomedical, and materials sciences. However, the unfavorable time complexi…
Computational protocol to evaluate electron-phonon interactions within density matrix perturbation theory
Han Yang, Marco Govoni, Arpan Kundu +1
We present a computational protocol, based on density matrix perturbation theory, to obtain non-adiabatic, frequency-dependent electron-phonon self-energies for molecules and solid…
Combined first-principles calculations of electron-electron and electron-phonon self-energies in condensed systems
Han Yang, Marco Govoni, Arpan Kundu +1
We present a method to efficiently combine the computation of electron-electron and electron-phonon self-energies, which enables the evaluation of electron-phonon coupling at the $…
Quantum vibronic effects on the electronic properties of solid and molecular carbon
Arpan Kundu, Marco Govoni, Han Yang +3
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles mole…
Improving the efficiency of calculations with approximate spectral decompositions of dielectric matrices
Han Yang, Marco Govoni, Giulia Galli
Recently it was shown that the calculation of quasiparticle energies using the approximation can be performed without computing explicitly any virtual electronic states, b…