PPT Slide

A Classification of Quantum Molecular Dynamics Methods

MD

Car-

Parrinello

Tight-

Binding

Classical

MD

Non-

Adiabatic

QMD

Shibahara-

Kotake

QMD

DFT

Huckel

Function

Electron

Nuclear

MD

MD

td-DFT

MD

HF

MD

Steady Schrodinger Eq.

Simple

WF

MD

MD

Wave Packet

Selected Degree

of Freedom

Born-Oppenheimer Approximation

Time-Dependent

Schrodinger Eq.

DFT

HF

MP

CI

Beck3

LYP

MO

Nuclear Motion

(Vib, Rot)

Electron

Electron

Quantum Chemistry

Light-Matter

Molecule-Surface

Reaction

Dynamics

Electronic

Excitation

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