Pinned Repositories
AkimovLab.github.io
https://akimovlab.github.io/
Cyber_Training_Workshop_2022
CyberTraining workshop 2022
Project-C3N4
Project_C60_graphene_ripple
MD study of motion of C60 fullerene on graphene substrates with controllable ripples
Project_CsPbI3_MB_vs_SP
Project_HEOM
The working files and examples from HEOM in Libra are contained here.
Project_Libra-xTB
Project_ML-BP
Nonadiabatic dynamics in pristine and divacancy-containing monolayer black phosphorus
Project_SOC_perovskite_intraband_relaxation
input and output files for simulation of intraband relaxation with/without SOC in perovskite MAPbI3 in tetragonal phase
Project_TiO2_water_methods_assessment
AkimovLab's Repositories
AkimovLab/Project_CsPbI3_MB_vs_SP
AkimovLab/Project_HEOM
The working files and examples from HEOM in Libra are contained here.
AkimovLab/Project_ML-BP
Nonadiabatic dynamics in pristine and divacancy-containing monolayer black phosphorus
AkimovLab/AkimovLab.github.io
https://akimovlab.github.io/
AkimovLab/Project_C60_graphene_ripple
MD study of motion of C60 fullerene on graphene substrates with controllable ripples
AkimovLab/Project_Libra-xTB
AkimovLab/Cyber_Training_Workshop_2022
CyberTraining workshop 2022
AkimovLab/Project-C3N4
AkimovLab/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"
AkimovLab/Project-NBRA-Machine-Learninig
AkimovLab/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
AkimovLab/Project_NAMD_Integrators
AkimovLab/Project_Nanocar
Nanocar and Nanotruck dynamics by LAMMPS
AkimovLab/Project_QSH_atomistic
AkimovLab/Project_rNA-MD
AkimovLab/Project_stochastic_state_tracking
AkimovLab/Project_TiO2_water_methods_assessment
AkimovLab/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
AkimovLab/CHE512-Spring2023
AkimovLab/Project-TC-NBRA
Data files, figures, and scripts for the thermally-corrected NBRA project
AkimovLab/Project_Ehrenfest_phase_corrections
The project to illustrate the phase inconsistency problem and to illustrate an algorithm to fix it
AkimovLab/Project_F_tracking
Energy and Force based algorithm for identification of trivial crossings
AkimovLab/Project_FSSH-3
AkimovLab/Project_Jacobs_ladder
AkimovLab/Project_Libra-eQE
AkimovLab/Project_Libra_QTAG
Implementation of the QTAG methodology in Libra
AkimovLab/Project_ML_Ham_for_NAMD
AkimovLab/Project_NBRA_workflow
This repository contains the relevent files used in the NA-MD simulations in the Libra NBRA workflow manuscript.
AkimovLab/Project_pysycomp
Documentation of the Pysces code
AkimovLab/Project_XF_methods_assessment