akimovlab Goto Github PK

akimovlab.github.io

https://akimovlab.github.io/

che512-spring2023

cyber_training_workshop_2022

CyberTraining workshop 2022

openphyschem

Physical Chemistry Theory and Problems - to be used for various PChem courses

project-c3n4

project-nbra-machine-learninig

project-tc-nbra

Data files, figures, and scripts for the thermally-corrected NBRA project

project_c60_graphene_ripple

MD study of motion of C60 fullerene on graphene substrates with controllable ripples

project_cspbi3_mb_vs_sp

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_f_tracking

Energy and Force based algorithm for identification of trivial crossings

project_fssh-3

project_heom

The working files and examples from HEOM in Libra are contained here.

project_jacobs_ladder

project_libra-eqe

project_libra-gamess

project_libra-qe

Figures, data files, and scripts for generating figures related to Delta-SCF-NA-MD manuscript will be deposited here.

project_libra-xtb

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_libra_qtag

Implementation of the QTAG methodology in Libra

project_ml-bp

Nonadiabatic dynamics in pristine and divacancy-containing monolayer black phosphorus

project_ml_ham_for_namd

project_namd_integrators

project_nanocar

Nanocar and Nanotruck dynamics by LAMMPS

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_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

project_qsh_atomistic

project_rna-md