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Projects / Programmes source: ARIS

Dft approach to the electronic structure of matter

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Research activity

Code Science Field Subfield
1.07.03  Natural sciences and mathematics  Computer intensive methods and applications  Simulations 

Code Science Field
P260  Natural sciences and mathematics  Condensed matter: electronic structure, electrical, magnetic and optical properties, supraconductors, magnetic resonance, relaxation, spectroscopy 
P400  Natural sciences and mathematics  Physical chemistry 
Keywords
Density Functional Theory, electronic structure, generalized gradient approximation, beyond GGA approximations, pressure-induced phase transitions between two crystal phases, transition metal surfaces, chemical kinetics, FP-LAPW method
Evaluation (rules)
source: COBISS
Evaluation of bibliographic research performance indicators according to ARIS methodology
Citations Citations for bibliographic records in COBIB.SI that are linked to records in citation databases
source: WoS source: Scopus source: COBISS
Researchers (3)
no. Code Name and surname Research area Role Period No. of publications
1.  01345  PhD Ivan Kobal  Chemistry  Head  1998 - 1999  478 
2.  08308  PhD Danilo Zavrtanik  Physics  Researcher  1998 - 1999  1,365 
3.  12369  PhD Aleš Zupan  Physics  Researcher  1998 - 1999  25 
Organisations (2)
no. Code Research organisation City Registration number No. of publications
1.  0106  Jožef Stefan Institute  Ljubljana  5051606000  91,094 
2.  1540  University of Nova Gorica  Nova Gorica  5920884000  14,210 
Abstract
In this project we propose a method for the analysis of the exchange-correlation functionals within the framework of the Density Functional Theory (DFT). In particular, we are going to study the role of the density gradient and higher derivatives of the electronic density and their impact on the accuracy of the theoretically calculated physical and chemical properties of molecules, crystals, surfaces, and phenomena there-on. We expect to understand fully the role of the density gradient in the approximations and herefrom determine the phenomena where gradient enhancements significantly correct the results of the local approximation. In consequence, we are going to find phenomena, where the description of the effects requires approximations, which include higher density derivatives or are fully non-local and explicitly depend on the one-particle electron wavefunctions. On the basis of the above conclusion we are going to develop new functionals which are going to correct the deficiencies of local and gradient-enhanced functionals. We are going to choose a variety of molecules, crystals and surfaces as test systems and use them to study different physical and chemical phenomena (bond length, atomization energy, surface energy, sp-transfer energy, pressure at the pressure induced phase transition between two crystal phases). We are going to use different electronic structure methods and computer codes (Gaussian: LCAO, Crystal: TB-LCAO, Wien: FP-LAPW).
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