Density functionals for atoms and molecules  Page description

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Details of project

  
Identifier
42505
Type K
Principal investigator Nagy, Ágnes
Title in Hungarian Sűrűségfunkcionálok atomokra és molekulákra
Title in English Density functionals for atoms and molecules
Panel Physics 1
Department or equivalent Department of Theoretical Physics (University of Debrecen)
Participants Jánosfalvi, Zsuzsa
Tasnádi, Ferenc
Vibók, Ágnes
Starting date 2003-01-01
Closing date 2008-12-31
Funding (in million HUF) 6.416
FTE (full time equivalent) 0.00
state closed project





 

Final report

  
Results in Hungarian
A sûrûségfunkcionál elmélet az egyik leghatékonyabb módszer, mellyel az atomok, molekulák és szilárdtestek tulajdonságai vizsgálhatók. A kutatás célja az elmélet továbbfejlesztése, új területekre történõ kiterjesztése volt. Új, egzakt tételeket, összefüggéseket vezettünk le (pl. spinviriál tétel). A sûrûségskálázást felhasználva általánosított Kohn-Sham-egyenleteket vezettünk le. Bebizonyítottuk, hogy létezik olyan skálafaktor, melyre az új Kohn-Sham-rendszerben a korrelációs energia eltûnik. Új pársûrûségfunkcionál elméletet dolgoztunk ki. Megmutattuk, hogy alapállapotban a pársûrûség meghatározható egy kételektronos probléma megoldásával. Egy tetszõleges, páros számú elektront tartalmazó rendszer tárgyalása kételektron problémára vezethetõ vissza.
Results in English
Density functional theory is one of the most effective methods to study the electronic properties of atoms, molecules and solids. The aim of the project was to develop and extent the density functional theory. New, exact theorems and relations were derived (e.g. spin virial theorem). Generalized Kohn-Sham equations were derived using the method of density scaling. It was proved that there exist a scaling factor for which the correlation energy disappears. A new pair density functional theory was worked out. In the ground state the pair density can be determined by solving a single auxiliary equation of a two-particle problem. The problem of an arbitrary system with even electrons can be reduced to a two-particle problem.
Full text http://real.mtak.hu/634/
Decision
Yes





 

List of publications

  
Nagy Á.: Theories for excited statesTheories for excited states, Adv. Quant. Chem., 42: 363, 2003
Tasnádi F., Nagy Á.: An approximation to the ensemble Kohn-Sham exchange potential for excited states of atoms,, J. Chem. Phys., 119: 4141, 2003
Tasnádi F., Nagy Á.: Study of Subspace Density-Functional Theory Application of LSDA to Excited States of Atoms, Int. J. Quantum Chem. 92: 234, 2003
Tasnádi F., Nagy Á.: Ghost and self-interaction free ensemble calculations for atoms with local exchange-correlation potential,, J. Phys. B 36: 4073, 2003
Howard IA; March NH; Nagy Á: Local density of states N(r,E) for central fields,with energy E in the continuum: especially the Coulomb potential, J. Phys. A 36: 6473, 2003
Nagy Á: Spin virial theorem in the time-dependent density functional theory,, Phys. Rev. A 68: 042503, 2003
Nagy Á: Pair Density Functional Theory, in The Fundamentals of Electron Density, Density Matrices and Density Functional Theory in Atoms, In: Gidopoulos NI, Wilson S, Molecules and Solid State, Kluwer 2003. pp. 79., 2003
NagyÁ; Amovilli C: Effective Potential in Density Matrix Functional Theory, J Chem Phys 121: 6640, 2004
Nagy Á; Howard IA; March NH; JÁnosfalvi Zs;: Subspace density of the first excited state for two harmonically interacting electrons with isotropic harmonic confinement,, Physics Letters A 335: 347, 2005
Nagy Á; JÁnosfalvi Zs;: Exact Energy Expression in the Strong-Interaction Limit of the Density Functional Theory,, Phil. Mag. A 86, 2101, 2006
Amovilli C; Nagy Á; March NH;: March: Approximate ansatz for the expansion of the spherically averaged wave function in terms of interelectronic separation r12 for the Hookean atom, atomic ions and the H2 molecule, Int. J. Quantum Chem. 95: 21, 2003
Nagy Á.: Exact energy expressions for energy functional in the time-dependent density functional theory, Int. J. Quantum Chem. 92: 229 cikk, 2003
Szabó JB; Nagy Á;: GÁspÁr universal potential as an external potential dependent function, Acta Phys. et Chim. Debr. 36: 45, 2003
Nagy Á; Liu S; Bartolotti L;: Generalized density functional theory for degenerate states, J. Chem. Phys. 122: 134107, 2005
NagyÁ: Hardness and excitation energy, J. Chem. Sciences(formerly Proceedings of the Indian Academy of Sciences, Chemical Sciences) 117: 437, 2005
Jánosfalvi Zs; Sen KD; Nagy Á;: Cusp conditions for non-interacting kinetic energy density of the density functional theory, Phys. Lett. A 344: 1, 2005
Nagy Á; Szabó JB;: Universal Exchange Charge Density, Acta Phys. et Chim. Debr.38-39; 269, 2005
March NH; Nagy Á: Non-relativistic binding energies of heavy neutral atoms: dependence of correlation energy on atomic number, Chem. Phys. Lett. 416; 104, 2005
Nagy Á; March NH;: Formally exact integral equation theory of the exchange-only potential in density functional theory: refined closure approximation,, Phys. Lett. A 348: 376,, 2006
R. C. Morrison, P.W. Ayers, Nagy Á;: Density scaling and relaxation of the Pauli principle, J. Chem. Phys. 126, 124111, 2007
Nagy Á;: Hierarchy of Equations in the Generalized DensityFunctional Theory,, Int. J. Quantum Chem. 106: 1043,, 2006
Howard I.A; Bartha F; March N.H; Nagy Á;: Electron densities of the He-like sequence of atomic ions, and associated physical properties,, Phys. Lett. A 350: 236,, 2006
Nagy Á;: Fisher Information in a Two-electron Entangled Artificial Atom,, Chem. Phys. Lett. 425: 157,, 2006
Nagy Á; Sen K.D;: Atomic Fisher information versus atomic number,, Phys. Lett. A 360: 291,, 2006
Nagy Á;: Spherically and System-Averaged Pair Density Functional Theory, J. Chem. Phys. 125: 184104,, 2006
Szabó J.B; Nagy Á;: Atomic Shannon information versus atomic number, Acta Phys. et Chim. Debr. 40: 131,, 2006
Hornyak I., Nagy Á: Phase-space Fisher information, Chem. Phys. Lett. 437, 132, 2007
March NH; JÁnosfalvi Zs ,Nagy Á S. Suhai;: Kinetic and exchange energy related non-locally in Hartree-Fock theory of an inhomogeneus electron liquid, Phys. Chem. Liquid 44, 493, 2006
Nagy Á.: Fisher Information in Density Functional Theory, J. Chem. Phys. 119: 9401, 2003
Nagy Á: Theories for individual excited states, Int J Quantum Chem 99: 256, 2004
Nagy Á; Szabó JB: A Simple Approximate Pauli Potential in Density Matrix Functional Theory, Acta Phys et Chim Debr 37: 81, 2004
Nagy Á:: Density Scaling and Exchange-Correlation Energy, J. Chem.Phys. 123: 044105, 2005
NagyÁ: A generalized Kohn-Sham scheme,, Chem.Phys. Lett. 411: 492, 2005



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