CPMD ( Car-Parrinello Molecular Dynamics)

Level: Graduate
Thread starter j-lee00
Start date Mar 26, 2011
Tags

Dynamics Molecular Molecular dynamics

Join the discussion

Registration is free. Start your own thread to ask a follow-up.

1 reply · 4K views

j-lee00

Thread starter
Mar 26, 2011

What is a wave function optimisation?
What is a plane wave cut-off?

Thanks

Physics news on Phys.org

Discovery confirms rare, switchable electrical property in widely used electronics material
Physicists define new material blueprint for next-generation microchip encryption
One-atom-high rails steer superconducting vortices, with temperature and magnetic field tuning their guidance

Discussion

stikmaar

Oct 2, 2012

A wave function optimization means solving the Schrödinger equation for the ground state energy.
The plane wave cut-off determines the size of the basis set you use.

CPMD ( Car-Parrinello Molecular Dynamics)

Discussion

Similar threads

Undergrad Direct Gibbs energy calculation from molecular dynamics

Graduate Visualizing water molecular dynamics in an electromagnetic field

Graduate Can a molecular dynamics simulation enter a limit cycle?

Graduate Relation between liquid water pressure and it's molecular dynamics

Graduate Molecular Dynamics: Classical vs Non-Classical

Graduate Periodic Boundaries in Molecular Dynamics Simulations

Random Seed Choice for LAMMPS Molecular Dynamics Simulations

Graduate Understanding Buckingham Potentials for MgO Molecular Dynamics Simulation

Graduate Justification of Molecular Dynamics (MD)

Graduate Molecular Dynamics simulations Surface interaction energy