scholarly journals Double well potential function and its optimization in the \begin{document}$N$\end{document} -dimensional real space-part Ⅱ

2017 ◽  
Vol 13 (3) ◽  
pp. 1307-1328 ◽  
Author(s):  
Yong Xia ◽  
◽  
Ruey-Lin Sheu ◽  
Shu-Cherng Fang ◽  
Wenxun Xing ◽  
...  
2015 ◽  
Vol 21 (3) ◽  
pp. NP64-NP65 ◽  
Author(s):  
Shu-Cherng Fang ◽  
David Yang Gao ◽  
Gang-Xuan Lin ◽  
Ruey-Lin Sheu ◽  
Wen-Xun Xing

2016 ◽  
Vol 21 (3) ◽  
pp. NP81-NP82 ◽  
Author(s):  
Yong Xia ◽  
Ruey-Lin Sheu ◽  
Shu-Cherng Fang ◽  
Wenxun Xing

2017 ◽  
Vol 13 (3) ◽  
pp. 1291-1305 ◽  
Author(s):  
Shu-Cherng Fang ◽  
◽  
David Y. Gao ◽  
Gang-Xuan Lin ◽  
Ruey-Lin Sheu ◽  
...  

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.


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.


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.


Author(s):  
Peter G. Self ◽  
Peter R. Buseck

ALCHEMI (Atom Location by CHanneling Enhanced Microanalysis) enables the site occupancy of atoms in single crystals to be determined. In this article the fundamentals of the method for both EDS and EELS will be discussed. Unlike HRTEM, ALCHEMI does not place stringent resolution requirements on the microscope and, because EDS clearly distinguishes between elements of similar atomic number, it can offer some advantages over HRTEM. It does however, place certain constraints on the crystal. These constraints are: a) the sites of interest must lie on alternate crystallographic planes, b) the projected charge density on the alternate planes must be significantly different, and c) there must be at least one atomic species that lies solely on one of the planes.An electron beam incident on a crystal undergoes elastic scattering; in reciprocal space this is seen as a diffraction pattern and in real space this is a modulation of the electron current across the unit cell. When diffraction is strong (i.e., when the crystal is oriented near to the Bragg angle of a low-order reflection) the electron current at one point in the unit cell will differ significantly from that at another point.


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