Accurate Computation of Nonadiabatic Coupling with Projector Augmented-Wave Pseudopotentials

2020 ◽  
Vol 11 (23) ◽  
pp. 10073-10080
Author(s):  
Weibin Chu ◽  
Qijing Zheng ◽  
Alexey V. Akimov ◽  
Jin Zhao ◽  
Wissam A. Saidi ◽  
...  
Keyword(s):  
Nonadiabatic Coupling ◽  
Accurate Computation ◽  
Projector Augmented Wave

Reciprocal Polarizable Embedding with a Transferable H2O Potential Function I: Formulation & Tests on Dimer

2019 ◽  
Author(s):  
Elvar Jónsson ◽  
Asmus Ougaard Dohn ◽  
Hannes Jonsson
Keyword(s):  
Potential Function ◽  
Dft Method ◽  
Multipole Expansion ◽  
Energy Functional ◽  
Real Space ◽  
Functional Formulation ◽  
General Energy ◽  
Projector Augmented Wave ◽  
Grid Based ◽  
Polarizable Embedding

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.

Accurate Computation of Gaussian Quadrature for Tension Powers

2007 ◽  
Author(s):  
Saša Singer ◽  
Theodore E. Simos ◽  
George Psihoyios ◽  
Ch. Tsitouras
Keyword(s):  
Gaussian Quadrature ◽  
Accurate Computation
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