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Linear Scaling DFT Calculations with Numerical Atomic Orbitals

Published online by Cambridge University Press:  21 March 2011

P. Ordejón,
E. Artacho,
R. Cachau,
J. Gale,
A. García,
J. Junquera,
J. Kohanoff,
M. Machado,
D. Sanchez-Portal and
J. M. Soler
...Show all authors
P. Ordejón
Affiliation:
Institut de Ciència de Materials de Barcelona, CSIC Campus de la UAB, Bellaterra 08193, Barcelona, Spain
E. Artacho
Affiliation:
Departamento de Física de Materia Condensada, C-III, Universidad Autónoma de Madrid 28049 Madrid, Spain
R. Cachau
Affiliation:
Advanced Biomedical Computing Center, National Cancer Institute, SAIC, Frederick 21702, Maryland, USA
J. Gale
Affiliation:
Imperial College Exhibition Road, London SW7 2AY, United Kingdom
A. García
Affiliation:
Departamento de Física Aplicada II, Universidad del País Vasco Apartado 644, 48080 Bilbao, Spain
J. Junquera
Affiliation:
School of Mathematics and Physics, The Queen's University of Belfast Belfast BT7 1NN, Northern Ireland, United Kingdom
J. Kohanoff
Affiliation:
School of Mathematics and Physics, The Queen's University of Belfast Belfast BT7 1NN, Northern Ireland, United Kingdom
M. Machado
Affiliation:
Departamento de Física de Materiales, Universidad del País Vasco Apartado 1072, 20080 San Sebastián, Spain.
D. Sanchez-Portal
Affiliation:
Departamento de Física de Materiales, Universidad del País Vasco Apartado 1072, 20080 San Sebastián, Spain.
J. M. Soler
Affiliation:
Departamento de Física de Materia Condensada, C-III, Universidad Autónoma de Madrid 28049 Madrid, Spain
R. Weht
Affiliation:
Departamento de Física, CNEA Avda. General Paz y Constituyentes, 1650 San Martín, Argentina
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Abstract

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.

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References

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