exercises:common:index

Table of Contents

Exercises

Exercises

The following exercises are maintained by Jinggang Lan ([email protected]).

Code Structure

Useful Tools

Reading Lists

Stationary Point Optimization

Geometry Optimization

Transition State Optimization via Nudged Elastic Band (NEB) Method

Equation of States (EOS)

Calculations of Properties

Density of States

Band Structure

Workfunction

Charge Density Difference

Vibrational Analysis

Molecular Dynamics

Ensembles (Lennard-Jones liquids)

Molecular Solution

Ab-initio Molecular Dynamics

Second Generation Car-Parrinello Molecular Dynamics

Path-Integral Molecular Dynamics

Run CP2K with I-PI

Blue Moon Ensemble

Metadynamics

Electronic Structure

GGA, Meta-GGA and LIBXC

Hybrid Functional

van der Waals

Wavefunction based Methods

Properties

Time-dependent Density Functional Theory

XAS from Linear-response TDDFT

Velocity Density of States from AIMD

XAS from Transition Potential

Machine Learning

Machine Learning Potential

exercises/common/index.txt · Last modified: 2025/06/19 09:23 by jglan

	
		OSZAR »