scholarly journals Real-space grid representation of momentum and kinetic energy operators for electronic structure calculations

2018 ◽  
Vol 39 (20) ◽  
pp. 1406-1412 ◽  
Author(s):  
Domenico Ninno ◽  
Giovanni Cantele ◽  
Fabio Trani
Keyword(s):  
Electronic Structure ◽  
Kinetic Energy ◽  
Electronic Structure Calculations ◽  
Real Space ◽  
Space Grid ◽  
Structure Calculations

scholarly journals Multipole-preserving quadratures for the discretization of functions in real-space electronic structure calculations

2015 ◽  
Vol 17 (47) ◽  
pp. 31582-31591 ◽  
Author(s):  
Luigi Genovese ◽  
Thierry Deutsch
Keyword(s):  
Electronic Structure ◽  
Analytic Function ◽  
Collocation Method ◽  
Electronic Structure Calculations ◽  
Real Space ◽  
Space Grid ◽  
Structure Calculations

Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method.

scholarly journals Accurate kinetic energy evaluation in electronic structure calculations with localized functions on real space grids

2001 ◽  
Vol 140 (3) ◽  
pp. 315-322 ◽  
Author(s):  
Chris-Kriton Skylaris ◽  
Arash A. Mostofi ◽  
Peter D. Haynes ◽  
Chris J. Pickard ◽  
Mike C. Payne
Keyword(s):  
Electronic Structure ◽  
Kinetic Energy ◽  
Electronic Structure Calculations ◽  
Real Space ◽  
Energy Evaluation ◽  
Structure Calculations

Electronic Structure Calculations on a Real-Space Mesh with Multigrid Acceleration

1995 ◽  
Vol 408 ◽  
Author(s):  
D. J. Sullivan ◽  
E. L. Briggs ◽  
C. J. Brabec ◽  
J. Bernholc
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Large Scale ◽  
Electronic Structure Calculations ◽  
High Energy ◽  
Real Space ◽  
Parallel Architectures ◽  
Wurtzite Phase ◽  
Ongoing Work ◽  
Structure Calculations

AbstractWe have developed a set of techniques for performing large scale ab initio calculations using multigrid accelerations and a real-space grid as a basis. The multigrid methods permit efficient calculations on ill-conditioned systems with long length scales or high energy cutoffs. We discuss the design of pseudopotentials for real-space grids, and the computation of ionic forces. The technique has been applied to several systems, including an isolated C60 molecule, the wurtzite phase of GaN, a 64-atom cell of GaN with the Ga d-states in valence, and a 443-atom protein. The method has been implemented on both vector and parallel architectures. We also discuss ongoing work on O(N) implementations and solvated biomolecules.

Electronic Structure Calculations Using A Modified Thomas-Fermi Approximation

2011 ◽  
Vol 1370 ◽  
Author(s):  
Gregory C. Dente ◽  
Michael Tilton
Keyword(s):  
Electronic Structure ◽  
Energy Density ◽  
Kinetic Energy ◽  
Valence Electron ◽  
Closed Shell ◽  
Electronic Structure Calculations ◽  
Kinetic Energy Density ◽  
Group Iii ◽  
Thomas Fermi ◽  
Structure Calculations

ABSTRACTWe have recently developed an accurate and easily implemented approach to many-electron calculations, based on a modified Thomas-Fermi approximation. Specifically, we derived an electron density approximation, the first term of which is the Thomas-Fermi result, while the remaining terms substantially corrected the density near the nucleus. In a first application, we used the new density to accurately calculate the details of the self-consistent ion cores, as well as the ionization potentials for the outer s-orbital bound to the closed-shell ion core of the Group III, IV and V elements. Next, we demonstrated that the new density expression allows us to separate closed-shell core electron densities from valence electron densities. When we calculated the valence kinetic energy density, we showed that it separated into two terms: the first exactly cancelled the potential energy due to the ion core in the core region; the second was the residual kinetic energy density resulting from the envelopes of the valence electron orbitals. These features allowed us to write a functional for the total valence energy dependant only on the valence density. This equation provided the starting point for a large number of electronic structure calculations. Here, we used it to calculate the band structures of several Group IV and Group III-V semiconductors. We emphasize that this report only provides a summary; detailed derivations of all results are in Reference 5.

Sign in / Sign up

Export Citation Format

Share Document