INVESTIGADORES
WEHT Ruben Oscar
artículos
Título:
Linear Scaling DFT Calculations with Numerical Atomic Orbitals
Autor/es:
P. ORDEJÓN; E. ARTACHO; R. CACHAU; J. GALE; A. GARCÍA; J. JUNQUERA; J. KOHANOFF; M. MACHADO; D. SANCHEZ-PORTAL; J. M. SOLER; RUBEN WEHT
Revista:
MATERIALS RESEARCH SOCIETY SYMPOSIA PROCEEDINGS
Editorial:
Materials Research Soceity
Referencias:
Año: 2001 vol. 677 p. 1 - 12
ISSN:
0272-9172
Resumen:
We have recently developed a method to perform Density Functional Theory
calculations in systems with a very large number of atoms, which is
based on the use of numerical atomic orbitals as basis sets. The method
incorporates Order-N techniques both in the calculation of the Kohn-Sham
hamiltonian matrix elements and in the solution of the wave functions,
which make the CPU time and memory to scale linearly with the number of
atoms, allowing calculations in very large system. In this work, we
present results on several test systems to show that the approach and
the basis sets used with our method are able to provide an accuracy
similar to that of other standard DFT techniques.