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master-presentation

Master presentation

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Ab Initio Molecular Dynamics:

A Virtual Laboratory

Created by Milad H. Mobarhan

University of Oslo, Computational Physics

June 2014

Classical Mechanics

  • Newton's Equation: F=ma
  • N-body problem: Xi(t),i=1,2,…,N

Quantum Mechanics

  • Schrödinger Equation: iℏ∂∂tΨ=HΨ
  • N-body problem: Ψ(r1,r1,…,rN,t)

Molecular Dynamics

What are the forces?

  • Potential: V=N∑kV1(Rk)+N∑k<lV2(Rk,Rl)+N∑k<l<mV3(Rk,Rl,Rm)+…
  • Force: F=−∇V

Limitations

  • Quantum effects
  • Challenging task

Alternative:

Quantum Mechanical Calculations

Born-Oppenheimer Approximation

mp/me≈1836