相关论文: A generalized local approximation to the exchange …
The one-particle Green function of a many-electron system is traditionally formulated within the self-energy picture. A different formalism was recently proposed, in which the self-energy is replaced by a dynamical exchange-correlation…
We compare Kohn-Sham results (density, cohesive energy, size and effect of charging) of the Spherical Averaged Pseudopotential Model with the Stabilized Jellium Model for clusters of sodium and aluminum with less than 20 atoms. We find that…
In this paper we present an accurate numerical scheme for extracting inter-atomic exchange parameters ($J_{ij}$) of strongly correlated systems, based on first-principles full-potential electronic structure theory. The electronic structure…
In the framework of ab initio dynamical mean field theory for realistic electronic structure calculations a new perturbation scheme which combine the T-matrix and fluctuating exchange approximations has been proposed. This method is less…
An alternative multipole expansion of the correlation term is derived. Modified spherical Bessel type functions which simplify as a summation of multiple orders of basic trigonometric functions are generated from this new method. We use…
In this work, employing the exchange-only orbital-dependent functional, we have obtained the optimized effective potential using the simple iterative method proposed by K\"ummel and Perdew [S. K\"ummel and J. P. Perdew, Phys. Rev. Lett.…
Two-body matrix elements of arbitrary local interactions are written as the sum of separable terms in a way that is well suited for the exchange and pairing channels present in mean-field calculations. The expansion relies on the…
Angular resolved photoelectron spectra of metal clusters have been experimentally measured for the first time only recently. These measurements have been performed systematically for sodium clusters in a broad range of cluster sizes. This…
Density functional theory is the workhorse of modern electronic structure calculations, with wide-ranging applications in chemistry, physics, materials science, and machine learning. At its heart lies the exchange-correlation functional, a…
In this paper we study theoretically the process of electron capture between one-optical-electron atoms (e.g. hydrogenlike or alkali atoms) and ions at low-to-medium impact velocities ($v/v_e \approx 1$) working on a modification of an…
An effective method for the quantitative description of the electronic excited states of polyatomic systems is developed by using computer technology. The proposed method allows calculating various properties of matter at the atomic level…
The one-particle exchange in the double folded model is analyzed. To this aim the Extended Thomas-Fermi approach to the one-body density matrix is used. The nucleon- nucleon force with Yukawa, Gauss and Coulomb-type form factors are…
The effective response depends sensitively on composite microstructure due to large fluctuations in the local electric field. For metallic clusters embedded in a dielectric host, the local field distributions are extremely inhomogeneous in…
The existence of image states in small clusters is shown, using a quantum-mechanical many-body approach. We present image state energies and wave functions for spherical jellium clusters up to 186 atoms, calculated in the GW approximation,…
A ubiquitous approach to obtain transferable machine learning-based models of potential energy surfaces for atomistic systems is to decompose the total energy into a sum of local atom-centred contributions. However, in many systems…
A review of the approximations in any time-dependent density functional calculation of excitation energies is given. The single-pole approximation for the susceptibility is used to understand errors in popular approximations for the…
We present a novel approach to calculate the effective exchange interaction parameters based on the realistic electronic structure of correlated magnetic crystals in local approach with the frequency dependent self energy. The analog of…
The computational treatment of many-electron systems capable of exchanging {electrons and nuclei} with the environment represents one of the outermost frontiers in simulation methodology. The exchanging process occurs in a large variety of…
We generalize the uniform-gas correlation energy formalism of Singwi, Tosi, Land and Sjolander to the case of an arbitrary inhomogeneous many-particle system. For jellium slabs of finite thickness with a self-consistent LDA groundstate…
In this work we formulate an efficient method for the description of many-body localized systems in weak contact with thermal environments at temperature $T$. For this purpose we exploit the representation of the system in terms of…