Related papers: Ab initio calculations of longitudinal electrical …
The time-dependent Ginzburg-Landau equation and the Boltzmann transport equation for one-dimensional charge-density-wave (CDW) conductors are derived from a microscopic model by applying the Keldysh Green's function approach under a…
In computing electric conductivity based on the Kubo formula, the vertex corrections describe such effects as anisotropic scattering and quantum interference and are important to quantum transport properties. These vertex corrections are…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
The DFT/vdW-WF2s1 method based on the generation of localized Wannier functions, recently developed to include the van der Waals interactions in the Density Functional Theory and describe adsorption processes on metal surfaces by taking…
We develop a new real-space method which allows to evaluate the Kubo-Greenwood conductivity of independent electrons in static aperiodic potentials. We apply it to a numerical study of propagation modes in 3 dimensional quasiperiodic…
The electronic, magnetic and transport properties of Fe intercalated 2H-TaS$_2$ have been investigated by means of the Korringa-Kohn-Rostoker (KKR) method. The non-stoichiometry and disorder in the system has been accounted for using the…
The direct random-phase approximation (dRPA) is used to calculate and compare atomization energies for the HEAT set and 10 selected molecules of the G2-1 set using both plane waves and Gaussian-type orbitals. We describe detailed procedures…
We compute the DC conductance with two different methods, which both exploit the integrability of the theories under consideration. On one hand we determine the conductance through a defect by means of the thermodynamic Bethe ansatz and…
We study thermodynamic properties and the electrical conductivity of dense hydrogen and deuterium using three methods: classical reactive Monte Carlo (REMC), direct path integral Monte Carlo (PIMC) and a quantum dynamics method in the…
An exact expression for the Drude conductivity in one dimension is derived under the presence of an arbitrary potential. In getting the conductivity the influence of the electric field on the crystal potential is taken into account. This…
A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…
In this study, we investigate the electronic, optical, thermoelectric, and thermodynamic properties of Ca(InP)2 through comprehensive theoretical calculations Ca(InP)2 is a compound with promising applications in materials science and…
The properties of metallic systems with important and structured excitations at low energies, such as Cu, are challenging to describe with simple models like the plasmon pole approximation (PPA), and more accurate and sometimes prohibitive…
We use quasiclassical methods of superconductivity to study the superconducting proximity effect from a topological $p$-wave superconductor into a disordered one-dimensional metallic wire. We demonstrate that the corresponding Eilenberger…
We use an all-electron implementation of the GW approximation to analyze several possible sources of error in the theory and its implementation. Among these are convergence in the polarization and Green's functions, the dependence of QP…
We generalize the textbook Kronig-Penney model to realistic conditions for a quantum-particle moving in the quasi-one-dimensional (quasi-1D) waveguide, where motion in the transverse direction is confined by a harmonic trapping potential.…
Accurately describing strong electron correlation in complex systems remains a prominent challenge in computational chemistry as near-term quantum algorithms treating total correlation often require prohibitively deep circuits. Here we…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
We introduce a method for calculating the stationary state of a translation invariant array of weakly coupled cavities in the presence of dissipation and coherent as well as incoherent drives. Instead of computing the full density matrix…
We compute the longitudinal electrical conductivity in the presence of strong background magnetic field in complete leading order of perturbative QCD, based on the assumed hierarchy of scales $\alpha_s eB\ll (m_q^2,T^2)\ll eB$. We formulate…