相关论文: Ab initio Green's function formalism for band stru…

We describe an ab initio method for calculating the electronic structure, electronic transport, and forces acting on the atoms, for atomic scale systems connected to semi-infinite electrodes and with an applied voltage bias. Our method is…

We demonstrate an efficient nonequilibrium Green's function transport calculation procedure based on the real-space finite-difference method. The direct inversion of matrices for obtaining the self-energy terms of electrodes is…

The ab-initio many-body method suggested in the preceding paper is applied to the 3d transition metals Fe, Co, Ni, and Cu. We use a linearized muffin-tin orbital calculation to determine Bloch functions for the Hartree one-particle…

In order to obtain a reasonably accurate and easily implemented approach to many-electron calculations, we will develop a new Density Functional Theory (DFT). Specifically, we derive an approximation to electron density, the first term of…

We present a generalization of the maximum entropy method to the analytic continuation of matrix-valued Green's functions. To treat off-diagonal elements correctly based on Bayesian probability theory, the entropy term has to be extended…

In this paper we use ab initio density functional theory (DFT) to calculate the electronic properties of C_50Cl_10. In comparison with the unstable C_50 which has a small t_lu(LUMO) - h_u(HOMO) energy gap and a high total free energy…

We present an ab initio theory of the spin-wave stiffness tensor for ordered and disordered itinerant ferromagnets with pair exchange interactions derived from a method of infinitesimal spin rotations. The resulting formula bears an…

An accurate expression of the kinetic energy density of an electronic distribution in terms of the single particle reduced density matrix for atomic and molecular systems is a long-standing problem in electron structure theory. Existing…

In this paper we shall propose a simple scheme for calculating Green's functions for photons propagating in complex structured dielectrics or other photonic systems. The method is based on an extension of the finite difference time domain…

The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the correlation hole around a bare particle. Short-range…

In this paper, we consider band-structure calculations governed by the Helmholtz or Maxwell equations in piecewise homogeneous periodic materials. Methods based on boundary integral equations are natural in this context, since they…

A method is presented for first-principles calculations of inelastic mean free paths and stopping powers in condensed matter over a broad energy range. The method is based on {\it ab initio} calculations of the dielectric function in the…

The fundamental building blocks in band theory are band representations (BRs): bands whose infinitely-numbered Wannier functions are generated (by action of a space group) from a finite number of symmetric Wannier functions centered on a…

We study characteristic band structures of the fermions on a square kagome lattice, one of the two-dimensional lattices hosting a corner-sharing network of triangles. We show that the band structures of the nearest-neighbor tight-binding…

The relation between ab initio molecular dynamics formalism and the electron-phonon interaction formalism [P.B. Allen and V. Heine, J. Phys. C 9, 2305 (1976)] is explored. The fundamental quantity obtained in the AIMD formalism - total…

I propose a simple and manageable method that allows for deriving coupling constants of model energy density functionals (EDFs) directly from ab initio calculations performed for finite fermion systems. A proof-of-principle application…

Ab initio calculations face the challenge of describing a complex multiscale quantum many-body system. The nuclear wave function has both strong short-range correlations and long-range contributions. Natural orbitals provide a means of…

We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach…

A fully analytical approximation for the observable characteristics of many-electron atoms is developed via a complete and orthonormal hydrogen-like basis with a single-effective charge parameter for all electrons of a given atom. The basis…

The Green function plays an essential role in the Kohn-Korringa-Rostocker (KKR) multiple scattering method. In practice, it is constructed from the regular and irregular solutions of the local Kohn-Sham equation and robust methods exist for…