AkimovLab's repositories
Project_HEOM
The working files and examples from HEOM in Libra are contained here.
Project_ML-BP
Nonadiabatic dynamics in pristine and divacancy-containing monolayer black phosphorus
AkimovLab.github.io
https://akimovlab.github.io/
Project_C60_graphene_ripple
MD study of motion of C60 fullerene on graphene substrates with controllable ripples
Cyber_Training_Workshop_2022
CyberTraining workshop 2022
Project_NBRA-BL-NA-MD_SiNCs
This repository contains the working files used in the work "Hot Electron Cooling in Silicon Nanoclusters via Landau-Zener Non-Adiabatic Molecular Dynamics: Size Dependence and Role of Surface Termination"
Project_Libra_CP2K
This is the project repository for nonadiabatic molecular dynamics in the neglect-of-back-reaction approximation at the many-body level of theory. The systems considered for the dynamics are Cd33Se33 and Si75H64
Project_Nanocar
Nanocar and Nanotruck dynamics by LAMMPS
Project_ZnPc_few_layer_graphene
This repository includes all input files created and used for NAMD study of electron transfer at Zn-phthalocyanine/few-layer graphene
Project-TC-NBRA
Data files, figures, and scripts for the thermally-corrected NBRA project
Project_Ehrenfest_phase_corrections
The project to illustrate the phase inconsistency problem and to illustrate an algorithm to fix it
Project_ETHD
Entangled Trajectories Hamiltonian Dynamics for Treating Quantum Nuclear Effects
Project_Libra_QTAG
Implementation of the QTAG methodology in Libra
Project_NBRA_workflow
This repository contains the relevent files used in the NA-MD simulations in the Libra NBRA workflow manuscript.
Project_pysycomp
Documentation of the Pysces code