相关论文: Optical Absorption Study by Ab initio Downfolding …

We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic orbital basis sets. By systematically increasing the…

Since Br adsorption on Au(100) displays an incommensurate ordered phase, a lattice-gas treatment of the adlayer configurations is not reliable. We therefore use density functional theory slab calculations to determine the parameters…

We present ab-initio calculations of the excited state properties of liquid water in the framework of Many-Body Green's function formalism. Snapshots taken from molecular dynamics simulations are used as input geometries to calculate…

A new and automated method is presented for the analysis of high-resolution absorption spectra. Three established numerical methods are unified into one "artificial intelligence" process: a genetic algorithm (GVPFIT); non-linear…

We apply the bosonization technique to derive the phase diagram of a balanced unit density two-component dipolar Fermi gas in a one dimensional lattice geometry. The considered interaction processes are of the usual contact and dipolar…

The band inversion transition in a cylindrical HgTe nanowire is inducible via varying the nanowire radius. Here we derive the low-energy effective Hamiltonian describing the band structure of the HgTe nanowire close to the fundamental band…

Finding the ground state energy of electrons subject to an external electric field is a fundamental problem in computational chemistry. We prove that this electronic-structure problem, when restricted to a fixed single-particle basis and…

Interfacing unbiased quantum Monte Carlo simulations with state-of-art analytic continuation techniques, we obtain exact numerical results for dynamical density and spin correlations in the attractive Hubbard model, describing a…

Variational calculations of excited electronic states are carried out by finding saddle points on the surface that describes how the energy of the system varies as a function of the electronic degrees of freedom. This approach has several…

We develop a theory of energy relaxation in semiconductors and insulators highly excited by the long-acting external irradiation. We derive the equation for the non-equilibrium distribution function of excited electrons. The solution for…

The Hubbard model on a semi-infinite three-dimensional lattice is considered to investigate electron-correlation effects at single-crystal surfaces. The standard second-order perturbation theory in the interaction U is used to calculate the…

We present a general framework for the efficient simulation of realistic fermionic systems with modern machine learning inspired representations of quantum many-body states, towards a universal tool for ab initio electronic structure. These…

Using density functional theory and many-body perturbation theory within a GW approximation, we calculate the electronic structure of a metal-molecule interface consisting of benzene diamine (BDA) adsorbed on Au(111). Through direct…

The initial steps of MBE growth of GaAs on beta 2-reconstructed GaAs(001) are investigated by performing total energy and electronic structure calculations using density functional theory and a repeated slab model of the surface. We study…

We present the first principles construction of the low-energy effective action for bosonic self-organized quantum quasicrystals. Our generalized elasticity approach retains the appropriate number of phase- and corresponding conjugate…

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…

Excitons, namely neutral excitations in a system of electrons arising from the electron-hole interaction, are often essential to explain optical measurements in materials. They are governed by the Bethe-Salpeter equation, which can be cast…

The quasiparticle electronic structure and optical excitation of anatase TiO$_2$ is determined within the framework of many-body perturbation theory (MBPT) by combining the $G_0W_0$ method and the Bethe-Salpeter Equation (BSE). A modified…

We discuss a general approach to a realistic theory of the electronic structure in materials containing correlated d- or f- electrons. The main feature of this approach is the taking into account the energy dependence of the electron…

The dynamical mean-field theory together with the non-crossing approximation is used to set up a novel scheme to study the electronic structure of strongly correlated electron systems. The non-interacting band structure is obtained from a…