Grid-Based Path-Finding

Author(s):  
Peter Yap
Keyword(s):  
10.5772/58875 ◽  
2014 ◽  
Vol 11 (9) ◽  
pp. 144 ◽  
Author(s):  
Saso Koceski ◽  
Stojanche Panov ◽  
Natasa Koceska ◽  
Pierluigi Beomonte Zobel ◽  
Francesco Durante

2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson

This work describes a general energy functional formulation of a polarizable embedding QM/MM scheme, as well as an implementation where a real-space Grid-based Projector Augmented Wave (GPAW) DFT method is coupled with a potential function for H<sub>2</sub>O based on a Single Center Multipole Expansion (SCME) of the electrostatics, including anisotropic dipole and quadrupole polarizability.


Sign in / Sign up

Export Citation Format

Share Document