Optimization of Gaussian basis sets for density-functional calculations
Author:
Publisher
American Physical Society (APS)
Subject
Atomic and Molecular Physics, and Optics
Link
http://harvest.aps.org/v2/journals/articles/10.1103/PhysRevA.60.2840/fulltext
Reference41 articles.
1. Unified Approach for Molecular Dynamics and Density-Functional Theory
2. Density-functional method for very large systems with LCAO basis sets
3. Linear scaling solution of the Coulomb problem using wavelets
4. A fast multipole algorithm for the efficient treatment of the Coulomb problem in electronic structure calculations of periodic systems with Gaussian orbitals
5. Full-potential self-consistent linearized-augmented-plane-wave method for calculating the electronic structure of molecules and surfaces:O2molecule
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