Related papers: Energy Landscape of State-Specific Electronic Stru…
The development of variational density functional theory approaches to excited electronic states is impeded by limitations of the commonly used self-consistent field (SCF) procedure. A method based on a direct optimization approach as well…
The ground state energy of a system of electrons and nuclei is proven to be a variational functional of the conditional electronic density $n_R(\mathbf{r})$, the nuclear wavefunction $\chi(R)$ and an induced vector potential $A_{\mu}(R)$…
The electronic stress tensor of the hydrogen molecule ion H_2^+ is investigated for the ground state (sigma_g 1s) and the first excited state (sigma_u^* 1s) using their exact wave functions. A map of its largest eigenvalue and corresponding…
We show that a discrete tight-binding model representing either a random or a quasiperiodic array of bonds, can have the entire energy spectrum or a substantial part of it absolutely continuous, populated by extended eigenfunctions only,…
We report exact multielectronic ground-states dependent on electron concentration for quantum mechanical two-dimensional disordered two-band type many body models in the presence of disordered hoppings and disordered repulsive finite…
A system of two charged particles in a harmonic trap with additional magnetic field is considered. The problem is reduced to a single-particle one in relative coordinates. The ground- and lowest excited-state energies and wave functions are…
We present a complete prescription for the numerical calculation of surface Green's functions and self-energies of semi-infinite quasi-onedimensional systems. Our work extends the results of Sanvito et al. [1] generating a robust algorithm…
The topology of isoenergetic surfaces in reciprocal space for simple (sc), body-centered (bcc), and face-centered (fcc) cubic lattices is investigated in detail in the tight-binding approximation, taking into account the transfer integrals…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
Typical density functional theory (DFT) and approximations thereto solve the many-electron ground state problem by working from a numerically efficient non-interacting Kohn-Sham reference system; and benefit from useful minimization…
Use of density-functional theory in a $\Delta$self-consistent field framework result in both the ground- and two lowest electronicly excited states of the NaCl and LiCl. The accuracy of this method is confirmed using a multi-configuration…
A direct orbital optimization method is presented for density functional calculations of excited electronic states using either a real space grid or a plane wave basis set. The method is variational, provides atomic forces in the excited…
While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…
An exact calculation of the local electric field ${\bf E}({\bf r})$ is described for the case of a time dependent point electric dipole ${\bf p}e^{-i\omega t}$ in the top layer of an $\epsilon_2$, $\epsilon_1$, $\epsilon_2$ three parallel…
Strongly interacting quantum systems described by non-stoquastic Hamiltonians exhibit rich low-temperature physics. Yet, their study poses a formidable challenge, even for state-of-the-art numerical techniques. Here, we investigate…
A model of localized electron wave packets (EWPs), floating and breathing Gaussians with non-orthogonal valence-bond spin-coupling, is applied to compute the high-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense…
The work presents a simple formalism which proposes an estimate of the ground state energy from a single reference function. It is based on a perturbative expansion but leads to non linear coupled equations. It can be viewed as well as a…
Recently, it has been shown that the ground-state energy of a quantum many-body system can be written in terms of cumulants. In this paper we show that the energies of excited states can be expressed similarly. These representations are…
The accuracy of the energy landscape of silicon systems obtained from various density functional methods, a tight binding scheme and force fields is studied. Quantum Monte Carlo results serve as quasi exact reference values. In addition to…
We study the complexity of finding the ground state energy density of a local Hamiltonian on a lattice in the thermodynamic limit of infinite lattice size. We formulate this rigorously as a function problem, in which we request an estimate…