Exercises

The following exercises are maintained by Jinggang Lan (jinggang.lan@suat-sz.edu.cn).

• Code Structure

• Useful Tools

• Reading Lists

• Geometry Optimization

• Transition State Optimization via Nudged Elastic Band (NEB) Method

• Equation of States (EOS)

• Density of States

• Band Structure

• Workfunction

• Charge Density Difference

• Vibrational Analysis

• 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

• GGA, Meta-GGA and LIBXC

• Hybrid Functional

• van der Waals

• Wavefunction based Methods

• Time-dependent Density Functional Theory

• XAS from Linear-response TDDFT

• Velocity Density of States from AIMD

• XAS from Transition Potential

• Machine Learning Potential