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Ales Zupan

Contact information

Office:

Address: Jozef Stefan Institute, Dept. of Physical and Organic Chemistry, Jamova 39, 1000 Ljubljana, Slovenia
Phone: +386 61 17 73 520
Fax: +386 61 17 73 811
Email: ales.zupan@ijs.si

Biographical sketch

born July 25, 1966, Novo Mesto, Slovenia
B.Sc. in Physics, Univ. Ljubljana, Slovenia, 1991
M.Sc. in Solid State Physics, Univ. Ljubljana, Slovenia, 1994
Ph.D. in Quantum Physics (DFT), Univ. Ljubljana, Slovenia, 1996. PostScript version is available.
research assistant, J.Stefan Institute, Ljubljana, Slovenia, from 1991

Areas of research

Density functional theory
Solid state quantum chemistry

Scientific cooperation with:

Tulane Quantum Theory Group, Department of Physics, Tulane University, New Orleans, LA, USA
Theoretical Chemistry Group, Department of Physical, Inorganic and Materials Chemistry, University of Torino, Italy

Scientific publications:

A. Zupan, P. Blaha, K. Schwarz, and J. P. Perdew. Pressure-induced phase transitions in solid Si, SiO2, and Fe: Performance of LSD and GGA density functionals , Phys. Rev. B 58 , 11266 (1998).
Click here for the preprint.
J. P. Perdew, M. Ernzerhof, A. Zupan, and K. Burke, Nonlocality of the Density Functional for Exchange and Correlation: Physical Origins and Chemical Consequences , J. Chem. Phys. 108, 1522 (1998).
Click here for the preprint.
J. P. Perdew, M. Ernzerhof, A. Zupan, and K. Burke, Why Density-Gradient Corrections Improve Atomization Energies and Barrier Heights , Adv. Quantum Chem., thematic volume on density functional theory, edited by J.M. Seminario (Academic, 1997).
Click here for the preprint.
A. Zupan, K. Burke, M. Ernzerhof, and J. P. Perdew, Distributions and averages of electron density parameters: Explaining the effects of gradient corrections , J. Chem. Phys. 106, 10184 (1997).
Click here for the preprint.
A. Zupan, J. P. Perdew, K. Burke, and M. Causa, Density-gradient analysis for density functional theory: Application to atoms , Int. J. Quantum Chem. 61, 835 (1997).
Click here for the preprint.
M. Towler, A. Zupan, M. Causa, Density functional theory in periodic systems using local Gaussian basis sets, Comp. Phys. Comm. 98, 181 (1996).
Click here for the preprint .
A. Zupan and M. Causa, Density Functional LCAO calculations for solids: comparison among Hartree-Fock DFT Local Density Approximation, and DFT Generalized Gradient Approximation structural properties, Int. J. Quantum Chem. Symp. 56, 337-344 (1995).
Click here for the abstract: Abstract
M. Prencipe, A. Zupan, R. Dovesi, E. Apra, and V. R. Saunders, An ab-initio study of the structural properties of LiF, NaF, KF, LiCl, NaCl, and KCl, Phys. Rev. B 51, 3391-3396 (1995).
Click here for the abstract: Abstract
M. Causa and A. Zupan, Density Functional LCAO calculation for solids: comparison between Hartree-Fock and Kohn-Sham structural properties, Int. J. Quantum Chem. Symp. S28, 633-644 (1994).
Click here for the abstract: Abstract
M. Causa and A. Zupan, Density Functional LCAO calculation of periodic systems. A posteriori correction of the Hartree Fock Energy of covalent and ionic crystals, Chem. Phys. Lett. 220, 145-153 (1994).
Click here for the abstract: Abstract
A. Zupan, I. Petek, M. Causa, and R. Dovesi, Elastic constants, phase transition, and electronic structure of strontium oxide SrO: and ab initio Hartree-Fock study, Phys. Rev. B 48, 799-806 (1993).
Click here for the abstract: Abstract

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Last update made on Mar 26, 1997.