Projects per year
Abstract
Computational studies of the electronic structures of periodic systems at the level of HartreeFock or density functional theory require the evaluation to appropriate accuracy of the lattice sums that appear in these formalisms. This chapter describes and illustrates a method for treating systems that are periodic in one of the three dimensions (i.e., stereoregular polymers), showing how a combination of Fouriertransform techniques and an Ewaldtype partitioning enables these sums to be divided between physical (direct) space and reciprocal (Fourier) space in a way that enhances their convergence rate. It is also shown how the spatial (linegroup) symmetry (including rotational and screw axes, reflection, and glide planes) can be exploited to improve the efficiency of computation, extending to this domain the technique of Dupuis and King for building a complete Fock matrix from a minimal set of its matrix elements. Other issues of computational efficiency are also reviewed. The methods, implemented in our computer program ft1d, are illustrated for a problem of significant size: A carbon singlewall (7, 0) nanotube with 56 spatial symmetry operations and bases of up to 420 atomic orbitals per unit cell.
Original language  English 

Journal  Advances in Quantum Chemistry 
Volume  71 
DOIs  
Publication status  Published  2015 
Keywords
 1D band structure
 Ewald
 Fourierspace LCAO HartreeFock
 Lattice sum
 Linegroup symmetry
 SWNT(7, 0) nanotubes
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Projects


PAI n°P7/05  FS2: Functional Supramolecular Systems (FS2)
CHAMPAGNE, B., De Vos, D., Van der Auweraer, M., Jérôme, C., Lazzaroni, R., Marin, G., Jonas, A., Du Prez, F., Vanderzande, D., Van Tendeloo, G., Van Speybroeck, V., NENON, S. & STAELENS, N.
1/04/12 → 30/09/17
Project: Research
Equipment

High Performance Computing Technology Platform
Benoît Champagne (Manager)
Technological Platform High Performance ComputingFacility/equipment: Technological Platform