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Projects / Programmes source: ARIS

Razvoj računskih metod za študij elektronske strukture molekul (Slovene)

Research activity

Code Science Field Subfield
1.07.02  Natural sciences and mathematics  Computer intensive methods and applications  Optimisations 

Code Science Field
P170  Natural sciences and mathematics  Computer science, numerical analysis, systems, control 
P190  Natural sciences and mathematics  Mathematical and general theoretical physics, classical mechanics, quantum mechanics, relativity, gravitation, statistical physics, thermodynamics 
Keywords
electronic structure of molecules, density functional theory, Green''s functions, correlation functionals, linear scaling, molecular dynamics, simulations
Evaluation (rules)
source: COBISS
Researchers (2)
no. Code Name and surname Research area Role Period No. of publicationsNo. of publications
1.  06734  PhD Dušanka Janežič  Natural sciences and mathematics  Researcher  1999 - 2001  495 
2.  13627  PhD Franci Merzel  Natural sciences and mathematics  Head  1999 - 2001  199 
Organisations (1)
no. Code Research organisation City Registration number No. of publicationsNo. of publications
1.  0104  National Institute of Chemistry  Ljubljana  5051592000  20,965 
Abstract
A new method for determination of the electronic structure of molecules will be developed. The method is based on the Kohn-Sham formulation of Density Functional Theory and avoids calculating of global molecular orbitals. The electron density is rather defined by means of one electron Green''s functions. The method adopts a divide- and -conquer strategy: dividing the molecule into atomic subsystems. The favourable linear scaling of computational costs will be obtained. Also some new correlation functionals will be developed and implemented into computational scheme. The method will be applied to different molecular systems for calculating of chemically interesting properties and will be combined with the existing molecular dynamics methods for accurate simulations of large molecular systems.
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