نتایج جستجو برای: fock calculations

تعداد نتایج: 118198  

پایان نامه :دانشگاه آزاد اسلامی - دانشگاه آزاد اسلامی واحد تهران مرکزی - دانشکده علوم پایه 1391

one of the applications of nanotechnology is use of carbon nanotubes for the targeted delivery of drug molecules. to demonstrate the physical and chemical properties of biomolecules and identify new material of drug properties, the interaction of carbon nanotubes (cnts) with biomolecules is a subject of many investigations. cnts is a synthetic compound with extraordinary mechanical, thermal, el...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه شهید بهشتی - دانشکده علوم 1389

چکیده ندارد.

2006
A. Emperador

We calculate ground state energies in the Brueckner-Hartree-Fock theory for N electrons with N 20 confined to a circular quantum dot and in presence of a static magnetic field. Comparison with the predictions of Hartree-Fock, local-spin-density and exact configuration-interaction theories is made. We find that the correlations taken into account in Brueckner-Hartree-Fock calculations give an im...

Journal: :The Journal of Chemical Physics 1967

Journal: :International Journal of Quantum Chemistry 1987

Journal: :Journal of chemical information and computer sciences 2001
Maria M. Marino

A relativistic pseudopotentional (RPP) for use in ab initio molecular electronic structure calculations is derived in the context of the relativistic effective core potential (REP) method of Lee et al. The resulting atom-specific RPP has salient features of the REP imbedded within it while retaining the form of a functional that is dynamically defined at runtime when used in calculations on mol...

1998
H. Huber F. Weber M. K. Weigel

The properties of hot matter are studied in the frame of the relativistic Brueckner-Hartree-Fock theory. The equations are solved self-consistently in the full Dirac space. For the interaction we used the potentials given by Brockmann and Machleidt. The obtained critical temperatures are smaller than in most of the nonrelativistic investigations. We also calculated the thermodynamic properties ...

Journal: :Physical review. C, Nuclear physics 1995
Huber Weber Weigel

The properties of hot matter are studied in the frame of the relativistic Brueckner-Hartree-Fock theory. The equations are solved self-consistently in the full Dirac space. For the interaction we used the potentials given by Brockmann and Machleidt. The obtained critical temperatures are smaller than in most of the nonrelativistic investigations. We also calculated the thermodynamic properties ...

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