Related papers: Local density approximation for excited states

We calculate the electronic structure of several atoms and small molecules by direct minimization of the Self-Interaction Corrected Local Density Approximation (SIC-LDA) functional. To do this we first derive an expression for the gradient…

F.E. Harris has been a significant partner in our work on orbital-free density functional approximations for use in ab initio molecular dynamics. Here we mention briefly the essential progress on single-point functionals since our original…

The ground state equilibrium properties of copper-gold alloys have been explored with the state of art random phase approximation (RPA). Our estimated lattice constants agree with the experiment within a mean absolute percentage error…

An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…

Stochastic electrodynamics is a classical theory which assumes that the physical vacuum consists of classical stochastic fields with average energy $\frac{1}{2}\hbar \omega$ in each mode, i.e., the zero-point Planck spectrum. While this…

By investigating the crystalline structure of ground-state orthorhombic SrRuO$_3$, we present a benchmark study of some of the most popular density functional theory (DFT) approaches from the local density approximation (LDA),…

We present an accurate implementation of total energy calculations into the local density approximation plus dynamical mean-field theory (LDA+DMFT) method. The electronic structure problem is solved through the full potential linear…

We obtain the local density of states (LDOS) for any nanoplasmonic system in the frequency range dominated by a localized surface plasmon. By including the Ohmic losses in a consistent way, we show that the plasmon LDOS is proportional to…

We show that, in certain circumstances, exact excitation energies appear as locally site-independent (or flat) modes if one records the excitation spectrum of the effective Hamiltonian while sweeping through the lattice in the variational…

The description of realistic strongly correlated systems has recently advanced through the combination of density functional theory in the local density approximation (LDA) and dynamical mean field theory (DMFT). This LDA+DMFT method is…

Quasiparticle energies and fundamental band gaps in particular are critical properties of molecules and materials. It was rigorously established that the generalized Kohn-Sham HOMO and LUMO orbital energies are the chemical potentials of…

We report accurate, calculated electronic, transport, and bulk properties of zinc blende gallium arsenide (GaAs). Our ab-initio, non-relativistic, self-consistent calculations employed a local density approximation (LDA) potential and the…

We report an efficient quantum algorithm for estimating the local density of states (LDOS) on a quantum computer. The LDOS describes the redistribution of energy levels of a quantum system under the influence of a perturbation. Sometimes…

Reliable and robust convergence to the electronic ground state within density functional theory (DFT) Kohn-Sham (KS) calculations remains a thorny issue in many systems of interest. In such cases, charge sloshing can delay or completely…

We show that the local density of states (LDOS) of a wide class of tight-binding models has a weak body-order expansion. Specifically, we prove that the resulting body-order expansion for analytic observables such as the electron density or…

Modern laboratory techniques like ultrafast laser excitation and shock compression can bring matter into highly nonequilibrium states with complex structural transformation, metallization and dissociation dynamics. To understand and model…

The electron localization function (ELF) is a universal measure of electron localization that allows for, e.g., an effective characterization of physical bonds in molecular and solid state systems. In the context of the widely used…

Stochastic and mixed stochastic-deterministic density functional theory (DFT) are promising new approaches for the calculation of the equation-of-state and transport properties in materials under extreme conditions. In the intermediate warm…

The local density of states (LDOS) in finite quantum wires is calculated as a function of discrete energies and position along the wire. By using a combination of numerical density matrix renormalization group (DMRG) calculations and…

We investigate low-density, quantum-degenerate gases in the presence of a localised attractive potential in the centre of a one-dimensional harmonic trap.The attractive potential is modelled using a parameterised delta-function, allowing us…