Real-space and plane-wave hybrid method for electronic structure calculations for two-dimensional materials

2017 ◽  
Vol 95 (16) ◽  
Author(s):  
V. Nam Do ◽  
H. Anh Le ◽  
V. Thieu Vu
Keyword(s):  
Electronic Structure ◽  
Plane Wave ◽  
Hybrid Method ◽  
Electronic Structure Calculations ◽  
Real Space ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Structure Calculations

The electronic structure calculations of two-dimensional transition-metal dichalcogenides in the presence of external electric and magnetic fields

2015 ◽  
Vol 44 (9) ◽  
pp. 2603-2614 ◽  
Author(s):  
Agnieszka Kuc ◽  
Thomas Heine
Keyword(s):  
Electronic Structure ◽  
Transition Metal ◽  
Transition Metal Dichalcogenides ◽  
Electronic Structure Calculations ◽  
Layered Materials ◽  
Two Dimensional ◽  
Two Dimensional Materials ◽  
Electric And Magnetic Fields ◽  
Metal Dichalcogenides ◽  
Structure Calculations

Transition-metal dichalcogenides TX2 (T = W, Mo; X = S, Se, Te) are layered materials that are available in ultrathin forms such as mono-, bi- and multilayers, which are commonly known as two-dimensional materials.

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.

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.

Sign in / Sign up

Export Citation Format

Share Document