QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: hzkvictory on March 10, 2014, 02:44

Title: reference for multipole boundary condition?
Post by: hzkvictory on March 10, 2014, 02:44

Could you show the reference for multipole boundary condition. It seems the multipole boundary condition is used to simulate isolated systems, but in molecule configuration, why a default "supercell" is used?

Title: Re: reference for multipole boundary condition?
Post by: hzkvictory on March 10, 2014, 05:33

Is this method used for multipole boundary condition?
http://journals.aps.org/prb/abstract/10.1103/PhysRevB.46.4495
Poisson equation withperiodic boundary conditions: Multipole-expansion solution