相关论文: A generalized local approximation to the exchange …
We present a practical and accurate density functional for the exchange-correlation energy of electrons in two dimensions. The exchange part is based on a recent two-dimensional generalized-gradient approximation derived by considering the…
The problem of determining the thermomechanical characteristics of the system of closely spaced bodies considered by many authors. For scalar problems, such as problems of heat, electrostatic, etc., the localization effect was found (so…
It is shown that the errors of present-day exchange-correlation (xc) functionals are rather short ranged. For extended systems the correction can therefore be evaluated by analyzing properly chosen clusters and employing highest-quality…
A treatment of many-electron polar and $s-d(f)$ exchange models is carried out in connection with the development of the theory of magnetism of transition and rare-earth metals, as well as their compounds. Particular emphasis is placed on…
Commonly used semilocal density functional approximations for the exchange-correlation energy fail badly when the true two dimensional limit is approached. We show, using a quasi-two-dimensional uniform electron gas in the infinite barrier…
The energy loss of charged particles in silicon can be approximated by a simple analytical model. With help of measured charge deposits in individual channels of hit clusters their position and energy can be estimated. Deposits below…
A general penalty method is presented for the construction of of Kohn-Sham system for given density through Levy's constrained-search. The method uses a functional $S[\rho]$ of one's choice. Different forms of $S[\rho]$ are employed to…
Reporting extensions of a recently developed approach to density functional theory with correct long-range be-havior (Phys. Rev. Lett. 94, 043002 (2005)). The central quantities are a splitting functional gamma[n] and a complementary…
In this work we have applied the recently formulated self-compressed inhomogeneous stabilized jellium model [M. Payami and T. Mahmoodi, Can. J. Phys. {\bf 89}, 967 (2011)] to describe the equilibrium electronic and geometric properties of…
The correlation holes for densities of equal and opposite spin around a test electron are determined from the Schr\"{o}dinger equation with proper boundary conditions. The traditional "exchange" term follows from the boundary condition…
The quantum mechanical many-body problem is rarely analytically solvable. One notable exception is the case of two electrons interacting via a Coulomb potential in a uniform magnetic field. The motion is confined to a two-dimensional plane,…
In this paper, we have considered the mechanical stability of a jellium system in the presence of spin degrees of freedom and have generalized the stabilized jellium model, introduced by J. P. Perdew, H. Q. Tran, and E. D. Smith [Phys. Rev.…
A recently developed quasi two-dimensional exact-exchange formalism within the framework of Density Functional Theory has been applied to a strongly inhomogeneous interacting electron gas, and the results were compared with state-of-the-art…
The exact wave functions, which describe the states of an electron, bound in the image potential, and the magnetic field, which is perpendicular to surface of a metal, are obtained. The correction terms to the energy of an electron in the…
A modification of an embedded-atom method (EAM)-type potential is proposed for a quantitative description of equilibrium and non-equilibrium properties of metal systems within the molecular-dynamics framework. The modification generalizes…
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained by specifying both the average and standard deviation. The…
We introduce a new functional for simulating ground-state and time-dependent electronic systems within density-functional theory. The functional combines an expression for the exact Kohn-Sham (KS) potential in the limit of complete electron…
We analyze a model problem representing a multi-electronic molecule sitting on a metal surface. Working with a reduced configuration interaction Hamiltonian, we show that one can extract very accurate ground state wavefunctions as compared…
The formalism for a linear-response many-body treatment of the electronic contributions to thermal transport is developed for multilayered nanostructures. By properly determining the local heat-current operator, it is possible to show that…
Determination of defect ionization energy in low-dimensional semiconductors has been a long-standing unsolved problem in first-principles defect calculations because the commonly used methods based on jellium model introduce an unphysical…