نتایج جستجو برای: hartree fock hf

تعداد نتایج: 29527  

Journal: :journal of physical & theoretical chemistry 2004
m. monajjemi1 h. passdar l. saedi r. ghiasi f. mollaamin

more recently medical chemistry research has been focused on proteins that drive and controlcell cycle progression. among them, the cyclin dependent kinases (cdk’s) are a group ofserine/threonine kinases, which rule the transition between successive stages of the cell cycle. theactivity of cdk’s is regulated by multiple mechanisms, including binding to cyclins, which is a broadclass of positive...

Journal: :The Journal of chemical physics 2014
James Daniel Whitfield Zoltán Zimborás

The self-consistent field method utilized for solving the Hartree-Fock (HF) problem and the closely related Kohn-Sham problem is typically thought of as one of the cheapest methods available to quantum chemists. This intuition has been developed from the numerous applications of the self-consistent field method to a large variety of molecular systems. However, as characterized by its worst-case...

F. Mollaamin H. Passdar L. Saedi M. Monajjemi1 R. Ghiasi

More recently medical chemistry research has been focused on proteins that drive and controlcell cycle progression. Among them, the cyclin dependent kinases (cdk’s) are a group ofserine/threonine kinases, which rule the transition between successive stages of the cell cycle. Theactivity of cdk’s is regulated by multiple mechanisms, including binding to cyclins, which is a broadclass of positive...

Journal: :Journal of Chemical Theory and Computation 2021

For the large and chemically diverse GMTKN55 benchmark suite, we have studied performance of density-corrected density functional theory (HF-DFT), compared to self-consistent DFT, for several pure hybrid GGA meta-GGA exchange-correlation (XC) functionals (PBE, BLYP, TPSS, SCAN) as a function percentage HF exchange in hybrid. The D4 empirical dispersion correction has been added throughout. subs...

M. Ghaffarian

Using Hartree-Fock Su-Sheriffer-Heeger (HF-SSH) model, we have studied the dependence of the energies of the ground (magnetic triplet state) and the first exited (nonmagnetic singlet state) states of the size-2 trigonal zigzag graphene nanoflake (size-2 NF) on the intensity of an external in plane static electric field at zero temperature. We identify a transition from the magnetic triplet stat...

Journal: :journal of sciences, islamic republic of iran 2012
m. ghaffarian

using hartree-fock su-sheriffer-heeger (hf-ssh) model, we have studied the dependence of the energies of the ground (magnetic triplet state) and the first exited (nonmagnetic singlet state) states of the size-2 trigonal zigzag graphene nanoflake (size-2 nf) on the intensity of an external in plane static electric field at zero temperature. we identify a transition from the magnetic triplet stat...

Journal: :Computer Physics Communications 2008
Hridis Kumar Pal Alok Shukla

A set of weakly interacting spin-1 2 Fermions, confined by a harmonic oscillator potential, and interacting with each other via a contact potential, is a model system which closely represents the physics of a dilute gas of two-component fermionic atoms confined in a magneto-optic trap. In the present work, our aim is to present a Fortran 90 computer program which, using a basis set expansion te...

A. Kazemi Babaheydari F. Mollaamin M. T. Baei

We have studied the adsorption processes of H2 on the V (100) surface of Vanadium using self consistent field theory.Dissociative adsorptions of H2 are significantly favored compared to molecular adsorptions. There is a significant charge transfer from the first layer of the vanadium surface to the Hydrogen atoms. Three possible adsorption sites, top, bridge and center site, were considered in ...

Journal: :Physical review letters 2011
Teck Seng Koh C B Simmons M A Eriksson S N Coppersmith Mark Friesen

Studies of electronic charge transport through semiconductor double quantum dots rely on a conventional "hole" model of transport in the three-electron regime. We show that experimental measurements of charge transport through a Si double quantum dot in this regime cannot be fully explained using the conventional picture. Using a Hartree-Fock (HF) formalism and relevant HF energy parameters ext...

2004
Calvin W. Johnson

While the no-core shell model is a state-of-the-art microscopic approach to low-energy nuclear structure, its intense computational requirements lead us to consider timehonored approximations such as the Hartree-Fock (HF) approximation and the random phase approximation (RPA). We review RPA and point out some common misunderstandings, then apply HF+RPA to the no-core shell model. Here the main ...

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