Slides

QM – MM - QM/MM
Ab initio electronic structure theory:
Density functional theory
Classical all-atom force field
ˆΗΨ = E 0
Ψ
E eff = E MM
= E bonded
+ E non−bonded
Ab initio molecular dynamics:
Car-Parrinello MD (CPMD)
MR = −∇E 0
Hybrid QM/MM
Classical molecular dynamics
Newton equation of motion
MR = −∇E eff
L CP
=
T
I
EKINC (T e )
1
∑
2 M
I
R 2 I
+ ∑ µ φ i
φ i
I
i
kinetic energy (nuclei + electrons/orbitals)
EKS (V e )
− Ψ 0
Ĥ e
Ψ
0
potential energy
+ constraints
orthonormality