نتایج جستجو برای: electron exchange correlation

تعداد نتایج: 863307  

2003
D. J. W. Geldart D. Neilson

The density dependence of the critical in-plane magnetic field Bc at the bifurcation of the resistivity of two-dimensional electron systems with low levels of disorder is determined using the spin-polarization dependence of the electron exchange-correlation hole. Recent numerical simulation results for ground-state energies also permit determination of the magnetic field Bpol(n) needed to satur...

1998
M. P. M. L. CHIOFALO A. MINGUZZI R. NIFOSÌ

Vignale and Kohn have recently formulated a local density approximation to the time-dependent linear response of an inhomogeneous electron system in terms of a vector potential for exchange and correlation. The vector potential depends on the induced current density through spectral kernels to be evaluated on the homogeneous electron gas. After a brief review of their theory, the case of inhomo...

Journal: :Journal of Computational Chemistry 2000
Nino Russo Marirosa Toscano André Grand

The ionization potentials and electron affinities of thymine, cytosine, adenine, guanine, and uracil were determined at density functional level using different exchange-correlation functionals and basis sets. Results showed that the computed ionization potentials are very close to the experimental counterparts. The sign of adiabatic electron affinities of adenine, thymine, and uracil is unaffe...

Journal: :The Journal of chemical physics 2007
San-Huang Ke Harold U Baranger Weitao Yang

The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials using different energy functionals or the electron density from second-order perturbation theory. The authors calculate electron transmission through two atomic chain systems, one with charge transfer and one without. Dramatic effects are c...

Journal: :Physical review letters 2002
N Fominykh J Berakdar J Henk P Bruno

The spectrum of a photoexcited electron pair carries detailed information on the electron-electron interaction in metals. This is deduced from the results of a theoretical model presented here for the treatment of the double-photoelectron emission from surfaces. Main features in the two-particle spectra are assigned to (a) the exchange-correlation interaction, (b) the electronic band structure,...

پایان نامه :وزارت علوم، تحقیقات و فناوری - دانشگاه شهید بهشتی - دانشکده علوم 1378

این پایان نامه به تشریح روش kkr و rel.kkr می پردازد. روش kkr که به نام ابداع کنندگان آن "korringa-kohn-rostoker" نام گذاری شده است یکی از روشهای تعیین ساخترا نوار انرژی الکترونی برای بلورها و مولکولها می باشد که اساس کار آن بر روش پتانسیل مافین-تین "muffin-tin" قرار دارد و به حل معادله شرودینگر و به دست آوردن توابع موج این پتانسیل جهت به دست آوردن معادله مشخصه و تعیین ویژه مقادیر انرژی برحسب بر...

پایان نامه :وزارت علوم، تحقیقات و فناوری - پژوهشگاه دانشهای بنیادی (مرکز تحقیقات فیزیک نظری و 1387

we show that when both sources ( lepton flavor violation sources and cp-violating phases) are present, the electric dipole moment of the electron, $d_e$, receives a contribution from the phase of the trilinear $a$-term of staus, $phi_{a_ au}$. for $phi_{a_ au}=pi/2$, the value of $d_e$, depending on the ratios of the lfv mass elements, can range between zero and three orders of magnitude a...

2007
M. D. Jones

We have investigated the ground and excited state properties of two electron atoms using our Fixed-Phase method, including an analysis of exchange and correlation. We present results of our calculations with a trial phase which corresponds to the atomic Hartree-Fock one.

Journal: :Physical review letters 1989
Ng

The possibility of formulating a time-dependent current-functional theory which describes the linear responses of systems of inhomogeneous, interacting electron gas to an arbitrary form of time-dependent electromagnetic field is studied. A Kohn-Sham-type theory for the dynamical electronic conductivity tensor is derived and a local-density type of approximation for the resulting exchange-correl...

Journal: :Physical Review B 2022

The equation of motion the Green's function a many-electron system is shown to be governed by multiplicative exchange-correlation potential, in contrast self-energy. Crucially, this potential simply Coulomb an hole and fulfills sum rule. formulation offers simple physical interpretation for propagation added electron or may provide route density-functional-like approximations calculating functi...

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