نتایج جستجو برای: density function theory
تعداد نتایج: 2204479 فیلتر نتایج به سال:
although knowing the time of the occurrence of the earthquakes is vital and helpful, unfortunately it is still unpredictable. by the way there is an urgent need to find a method to foresee this catastrophic event. there are a lot of methods for forecasting the time of earthquake occurrence. another method for predicting that is to know probability density function of time interval between earth...
Density functional approach was used to study the isotropic- nematic (I-N) transition and calculate the values of freezing parameters of the Gay- Berne liquid crystal model. New direct and pair correlation functions of a molecular fluid with Gay- Berne pair potential were used. These new functions were used in density functional theory as input to calculate the isotropic- nematic transition den...
In this paper, we used green's function approach in microscopic theory to investigate a resonant tunneling diode (RTD). We introduced the detailed Hamiltonian for each part of the photovoltaic p-i-n system, then by calculating the green's function components in tight-binding approximation, we calculate local density of states and current-voltage characteristic of the p-i-n structure. Our result...
Electronic properties for bcc Fe and hcp Co in bulk state and also Fe-Co alloy were calculated by quantum calculation based on density functional theory and pseudopotential method. Combination of Wannier function and Berry phase theory was used for calculation of anomalous Hall conductivity in above structures. It was seen that split of band by the spin orbit interaction, lying on the Fermi le...
an analytical equation of state by song and mason is developed to calculate the pvt properties ofmercury. the equation of state is based on the statistical-mechanical perturbation theory of hard convexbodies and can be written as a fifth-order polynomial in the density. there exists three temperaturedependentparameters in the equation of state; the second virial coefficient, an effective molecu...
the ir and nmr spectra were coupled with quantum chemical calculations in dft approach usingthe hybrid b3lyp exchange-correlation functional to confirm the structure of 2-methoxycarbonyl-7-methyl-1,3-thiazino[3,2-b][1,2,4]triazine-4,8-dione 2d.
In this work, on the basis of density functional theory and the generalized gradient approximation (GGA) we optimized the electronic structure of the unsaturated and hydrogen saturated ZnO nanowires with [0001] orientation. Studying the effects of a uniaxial strain on the nanowires, we calculated the Young’s modulus and the effective piezoelectric coefficient of the nanowires. Furthermore, the...
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