Projects / Programmes
Dft approach to the electronic structure of matter
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 |
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
Researchers (3)
no. |
Code |
Name and surname |
Research area |
Role |
Period |
No. of publicationsNo. of publications |
1. |
01345 |
PhD Ivan Kobal |
Chemistry |
Head |
1998 - 1999 |
478 |
2. |
08308 |
PhD Danilo Zavrtanik |
Physics |
Researcher |
1998 - 1999 |
1,362 |
3. |
12369 |
PhD Aleš Zupan |
Physics |
Researcher |
1998 - 1999 |
25 |
Organisations (2)
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).