12. Nonadiabatic dynamics with Newton-X program

Overview

Teaching: min
Exercises: min

Questions

Objectives

1. Presentations

• General theoretical background of surface hopping with Newton-X

• Practical calculations with Newton-X/DFTB+

2. Video recordings

2.1. Hands on for Newton-X/DFTB+ with Ljijana Stojanovic

• Working files

  • starting.tgz

  • input-files.tgz

  • results.tgz

2.2. Theory of TSH and NAMD in Newton-X

2.3. Hands on with Newton-X/COLUMBUS with Mario Barbatti

Key Points