Towards an order-N DFT method |
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| Authors: | C Fonseca Guerra J G Snijders G te Velde E J Baerends |
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| Institution: | (1) Afdeling Theoretische Chemie, Scheikundig Laboratorium der Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, NL;(2) Laboratorium voor Chemische Fysica, Rijksuniversiteit Groningen, Nijenborgh 4, 9747 AG Groningen, The Netherlands, NL |
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| Abstract: | One of the most important steps in a Kohn-Sham (KS) type density functional theory calculation is the construction of the
matrix of the KS operator (the “Fock” matrix). It is desirable to develop an algorithm for this step that scales linearly
with system size. We discuss attempts to achieve linear scaling for the calculation of the matrix elements of the exchange-correlation
and Coulomb potentials within a particular implementation (the Amsterdam density functional, ADF, code) of the KS method.
In the ADF scheme the matrix elements are completely determined by 3D numerical integration, the value of the potentials in
each grid point being determined with the help of an auxiliary function representation of the electronic density. Nearly linear
scaling for building the total Fock matrix is demonstrated for systems of intermediate size (in the order of 1000 atoms).
For larger systems further development is desirable for the treatment of the Coulomb potential.
Received: 30 March 1998 / Accepted: 6 July 1998 / Published online: 15 September 1998 |
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| Keywords: | : Linear scaling Density functional theory ADF program |
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