Related papers: Simple and accurate screening parameters for diele…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Recently developed fused-ring electron-acceptors such as Y6 (BTP-4F) have strong oscillator strength, good charge-carrier transport and a small bandgap. They therefore have enormous current technical application to organic optoelectronics,…
The problem of calculation of the reflectivity of non-ideal shock-compressed plasmas is revisited. The dielectric formalism based on the method of moments incorporating exact asymptotic forms and sum rules is applied to the new experimental…
Static electric response properties of atoms and molecules are reported within the real-space Cartesian grid implementation of pseudopotential Kohn-Sham (KS) density functional theory (DFT). A detailed systematic investigation is made for a…
Within generalized linear response theory, an expression for the dielectric function is derived which is consistent with standard approaches to the electrical dc conductivity. Explicit results are given for the first moment Born…
Mining large-scale high-throughput tandem mass spectrometry data sets is a very important problem in mass spectrometry based protein identification. One of the fundamental problems in large scale mining of spectra is to design appropriate…
We have used density functional theory to study the nonlinear screening properties of a two-dimensional (2D) electron gas. In particular, we consider the screening of an external static point charge of magnitude Z as a function of the…
We have performed {\it ab initio} calculations for a series of energetic solids to explore their structural and electronic properties. To evaluate the ground state volume of these molecular solids, different dispersion correction methods…
The supersymmetric standard model with supergravity-inspired soft breaking terms predicts a rich pectrum of sparticles to be discovered at the SSC, LHC and NLC. Because there are more supersymmetric particles than unknown parameters, one…
We compare the ability of four popular hybrid density functionals (B3LYP, B3PW91, HSE, and PBE0) for predicting band gaps of semiconductors and insulators over a large benchmark set using a consistent methodology. We observe no significant…
We propose a range-separated hybrid exchange-correlation functional to calculate solid-state material properties. The functional mixes Hartree-Fock exchange with the semilocal exchange of the meta-generalized gradient approximation…
Unitary transformations and density matrices are central objects in quantum physics and various tasks require to introduce them in a parameterized form. In the present article we present a parameterization of the unitary group…
An ubiquitous property of plasmas is the so-called Debye shielding of the electrostatic potential. Important aspects of Debye screening concern, in particular, the investigation of non-linear charge screening effects taking place in…
The hybrid particle-field molecular dynamics method is an efficient alternative to standard particle-based coarse grained approaches. In this work, we propose an automated protocol for optimisation of the effective parameters that define…
In the framework of the grand-canonical ensemble of statistical mechanics, we give an exact diagrammatic representation of the density profiles in a classical multicomponent plasma near a dielectric wall. By a reorganization of Mayer…
The dielectric function method (DFM), which uses a non-adiabatic approach to calculate the critical temperatures for superconductivity, has been quite successful in describing superconductors at low carrier densities. This regime of carrier…
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…
In this chapter, we introduce digital holographic microscopy (DHM) as a marker-free method to determine the refractive index of single, spherical cells in suspension. The refractive index is a conclusive measure in a biological context.…
Recent theoretical and experimental studies suggest that van der Waals heterostructures with n- and p-doped bilayers of transition metal dichalcogenides are promising facilitators of exciton superfluidity. Exciton superfluidity in such…
Accurate electronic bandstructures of solids are indispensable for a wide variety of applications and should provide a sound prediction of phonon-induced band gap renormalization at finite temperatures. We employ our previously introduced…