theo-electrocatalysis
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Table of Contents
Fundamental knowledge for simulation
Welcome to the world of atomic simulation
How to build the chemical structures?
Density Functional Theory
Useful resources about DFT
How to write your own DFT code
How to calculate the energy and do geometric relaxation on a chemical system?
How to calculate the vibrational frequencies?
How to calculate the DOS and PDOS for the system?
How to get the charge and magnetic moment on each atom?
Quantum Espresso
VASP
JDFTx
GPAW
SIESTA
Molecular Dynamics
Welcome to the world of mean-field theory simulation
Welcome to the world of macroscopic simulation
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Welcome to the world of atomic simulation
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Density Functional Theory
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