Real-space density functional theory and time dependent density functional theory using finite/infinite element methods
- Resource Type
- Article
- Authors
- Soba, Alejandro; Bea, Edgar Alejandro; Houzeaux, Guillaume; Calmet, Hadrien; Cela, José María
- Source
- Computer Physics Communications. Dec2012, Vol. 183 Issue 12, p2581-2588. 8p.
- Subject
- *DENSITY functionals
*FINITE element method
*NUMERICAL analysis
*ELECTRONIC structure
*HARTREE-Fock approximation
*PARALLEL computers
*POLYNOMIALS
*MATHEMATICAL models
- Language
- ISSN
- 0010-4655
Abstract: We present a numerical approach using the finite element method to discretize the equations that allow getting a first-principles description of multi-electronic systems within DFT and TD-DFT formalisms. A strictly local polynomial function basis set is used in order to represent the entire real-space domain. Infinite elements are introduced to model the infinite external boundaries in the case of Hartree’s equation. The diagonal mass matrix is obtained using a close integration rule, reducing the generalized eigenvalue problem to a standard one. This framework of electronic structure calculation is embedded in a high performance computing environment with a very good parallel behavior. [Copyright &y& Elsevier]