相关论文: Direct Minimization Generating Electronic States w…

The exchange-correlation potential experienced by an electron in the free space adjacent to a solid surface or to a low-dimensional system defines the fundamental image states and is generally important in surface- and nano-science. Here we…

Controlling the magnetic properties of nanosystems by an electric field offers a number of advantages for spintronics applications. Using the noncollinear Alexander-Anderson model, we have shown that the interaction of localized magnetic…

We study the system of trapped two-component Fermi gases with zero-range interaction in two dimensions (2D) or one dimension (1D). We calculate the one-particle density matrices of these systems at small displacements, from which we show…

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…

Recent developments in the physics of low density trapped gases make it worthwhile to verify old, well known results that, while plausible, were based on perturbation theory and assumptions about pseudopotentials. We use and extend recently…

The electronic structure of vanadium measured by Angular Correlation of electron-positron Annihilation Radiation (ACAR) is compared with the predictions of the combined Density Functional and Dynamical Mean-Field Theory (DMFT).…

Calculations of excited states in Green's function formalism often invoke the diagonal approximation, in which the quasiparticle states are taken from a mean-field calculation. Here, we extend the stochastic approaches applied in the…

We consider a disordered two-dimensional electronic system in the limit of high magnetic field at the metal-insulator transition. Density of states close to the Fermi level acquires a divergent correction to the lowest order in…

We have employed the steepest descent method to optimise the variational ground state quantum Monte Carlo wave function for He, Li, Be, B and C atoms. We have used both the direct energy minimisation and the variance minimisation…

We describe recent progress in developing practical ab initio methods for which the computer effort is proportional to the number of atoms: linear scaling or O(N) methods. It is shown that the locality property of the density matrix gives a…

The electronic structure of UPd_2Al_3 is described using the self-interaction corrected local-spin-density approximation to density functional theory. The groundstate is found to be characterized by the coexistence of localized (f^2) and…

We propose and work out a reduced density matrix functional theory (RDMFT) for calculating energies of eigenstates of interacting many-electron systems beyond the ground state. Various obstacles which historically have doomed such an…

Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…

Fermi surfaces, three-dimensional (3D) abstract interfaces that define the occupied energies of electrons in a solid, are important for characterizing and predicting the thermal, electrical, magnetic, and optical properties of crystalline…

Orbital-free density functional theory (OF-DFT) provides an alternative approach for calculating the molecular electronic energy, relying solely on the electron density. In OF-DFT, both the ground-state density is optimized variationally to…

Solving the many-electron problem, even approximately, is one of the most challenging and simultaneously most important problems in contemporary condensed matter physics with various connections to other fields. The standard approach is to…

The $\Delta$SCF DFT approach defines the system energy as a function of orbital occupancy. Inspired by Landau Fermi liquid theory, we develop an occupancy extrapolation (OE) method that captures excited-state energies via a Taylor expansion…

We study the problem of computing energy density in one-dimensional quantum systems. We show that the ground-state energy per site or per bond can be computed in time (i) independent of the system size and subexponential in the desired…

As a first step to meet the challenge to calculate the electronic structure and total energy of charged states of atoms and molecules adsorbed on ultrathin-insulating films supported by a metallic substrate using density functional theory…

We present an efficient post-processing method for calculating the electronic structure of nanosystems based on the divide-and-conquer approach to density functional theory (DC-DFT), in which a system is divided into subsystems whose…