Register to reply

Using quantum mechanical forces in Newtonian molecular dynamics

Share this thread:
jason__r
#1
May9-12, 08:18 PM
P: 1
Hi All,
I'm trying to write some "wrapper" software that uses forces calculated from a quantum mechanical potential (ie. Hartree-Fock, DFT, etc.) to evolve a system according to classical Newtonian mechanics (ignoring any periodic boundary conditions, etc.). I believe I have successfully coded the Velocity Verlet integrator, but I can't quite work out how I'm supposed to manipulate the units of Force, being the energy gradient with respect to the nuclear positions. I was wondering whether anyone could help me out with this. I have velocities in Bohr per second, Force in Hartree per Bohr, and mass is in atomic mass units.

Thanks for taking the time to read my question, and double-thanks for any replies! :)

Jason
Phys.Org News Partner Physics news on Phys.org
'Squid skin' metamaterials project yields vivid color display
Team finds elusive quantum transformations near absolute zero
Scientists control surface tension to manipulate liquid metals (w/ Video)

Register to reply

Related Discussions
Newtonian Mechanics and Forces Problem Introductory Physics Homework 2
Newtonian Dynamics Introductory Physics Homework 5
Modified Newtonian Dynamics Advanced Physics Homework 1
Molecular Dynamics vs Rigid Body Dynamics General Physics 4