Related papers: Electronic Structure Calculations Using the Thomas…
Hybrid quantum/classical techniques can flexibly couple ab initio simulations to an empirical or elastic medium to model materials systems that cannot be contained in small periodic supercells. However, due to electronic non-locality a…
According to time-dependent density functional theory, the exact exchange-correlation kernel f$_{xc}$(n, q, $\omega$) determines not only the ground-state energy but also the excited-state energies/lifetimes and time-dependent linear…
A prototypical model of a one-dimensional metallic monatomic solid containing noninteracting electrons is studied, where the argument of the cosine potential energy periodic with the lattice contains the first reciprocal lattice vector G1 =…
We present current-voltage (I-V) curves computed using all-electron basis sets on the conducting molecule. The all-electron results are very similar to previous results obtained using effective core potentials (ECP). A hybrid integration…
The purpose of this work was to calculate the electronic band structure of Cd$_{1-x}$Fe$_x$Se. Ab-initio, calculations are performed in the Atomistix Toolkit program within the Density Functional Theory and Local Spin Density Approximation…
We investigate minimal energy solutions with vortices for an interacting Bose-Einstein condensate in a rotating trap. The atoms are strongly confined along the axis of rotation z, leading to an effective 2D situation in the x-y plane. We…
A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…
We present a first-principles method for calculating the charging energy of a molecular single-electron transistor operating in the Coulomb blockade regime. The properties of the molecule are modeled using density-functional theory, the…
The reduced-density-matrix method is an promising candidate for the next generation electronic structure calculation method; it is equivalent to solve the Schr\"odinger equation for the ground state. The number of variables is the same as a…
X-ray photoelectron spectra provide a wealth of information on the electronic structure. The extraction of molecular details requires adequate theoretical methods, which in case of transition metal complexes has to account for effects due…
We derive a non-empirical, orbital-free density functional for the total energy of interacting electrons in two dimensions. The functional consists of a local formula for the interaction energy, where we follow the lines introduced by Parr…
This paper derives and demonstrates a new, purely density-based ab initio approach for calculation of the energies and properties of many-electron systems. It is based upon the discovery of relationships that govern the "mechanics" of the…
In the framework of four-band envelope-function formalism, developed earlier for spherical semiconductor nanocrystals, we study the electronic structure and optical properties of quantum-confined lead-salt (PbSe and PbS) nanowires (NWs)…
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…
Variational ab-initio methods in quantum chemistry stand out among other methods in providing direct access to the wave function. This allows in principle straightforward extraction of any other observable of interest, besides the energy,…
WTe$_2$ stands out as a semimetal presenting Fermi level quantum oscillations in most measured quantities under magnetic fields. However, the electronic band structure above and below the Fermi level has not been explored completely. Here…
We investigate a harmonically trapped two-component Bose--Einstein condensate within the miscible regime, close to its boundaries, for different ratios of effective intra- and inter-species interactions. We derive analytically a universal…
We present numerical calculations of the equation of state for dense matter in high magnetic fields, using a temperature dependent Thomas-Fermi theory with a magnetic field that takes all Landau levels into account. Free energies for atoms…
We calculate the ground-state energy, pair correlation function, static structure factor, and momentum density of the one-dimensional electron fluid at high density using variational quantum Monte Carlo simulation. For an infinitely thin…
We explore the electronic band structure of free standing monolayers of chromium trihalides, CrX\textsubscript{3}{, X= Cl, Br, I}, within an advanced \emph{ab-initio} theoretical approach based in the use of Green's function functionals. We…