Related papers: Correlated electronic structure with uncorrelated …
Density matrix embedding theory (Phys. Rev. Lett. 109, 186404 (2012)) and density embedding theory ((Phys. Rev. B 89, 035140 (2014)) have recently been introduced for model lattice Hamiltonians and molecular systems. In the present work,…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
For analyzing quantum transport in semiconductor devices, accurate electronic structures are critical for quantitative predictions. Here we report theoretical analysis of electronic structures of all III-V zinc-blende semiconductor…
A new order-N method for calculating the electronic structure of general (non-tight-binding) potentials is presented. The method uses a combination of the ``purification''-based approaches used by Li, Nunes and Vanderbilt, and Daw, and a…
The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory. By determining the precise local structure around the surface impurities, we find the Mn…
Mean-field theory of non-interacting disordered electron systems is widely and successfully used to describe equilibrium properties of alloys in the whole range of disorder strengths. It, however, fails to take into account effects of…
The electron correlations in narrow energy bands are examined in framework of the Hubbard model. The single-particle Green function and energy spectrum are obtained in paramagnetic state at half-filling by means of new two-pole…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We present a semiclassical theory of weak disorder effects in small structures and apply it to the magnetic response of non-interacting electrons confined in integrable geometries. We discuss the various averaging procedures describing…
We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…
An exchange-correlation energy functional beyond the local density approximation, based on the exchange-correlation kernel of the homogeneous electron gas and originally introduced by Kohn and Sham, is considered for electronic structure…
Using the local spin-density approximation (LSDA) and the (non self-consistent) GW approach, the (quasi-particle) band structure is calculated for MnTe in zinc-blende geometry. Different parameters characterizing the electronic structure…
The calculation of electronic properties of materials is an important task of solid state theory, albeit particularly difficult if electronic correlations are strong, for example in transition metals, their oxides and in f-electron systems.…
In previous papers we showed that a division of the f-shell into two subsystems gives a better understanding of cohesive properties as well the general behavior of lanthanide systems. In this paper we present numerical computations using…
The electronic structure of small Hubbard molecules coupled between two non-interacting semi-infinite leads is studied in the low bias-voltage limit. To calculate the finite-temperature Green's function of the system, each lead is simulated…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
Using ab initio dynamical mean-field theory we explore the electronic and magnetic states of layered Li$_x$MnO$_2$ as a function of $x$, the state of charge. Constructing real-space Wannier projections of Kohn-Sham orbitals based on the…
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…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…