Related papers: Ab initio calculations of longitudinal electrical …
Central pattern generators (CPGs) appear to have evolved multiple times throughout the animal kingdom, indicating that their design imparts a significant evolutionary advantage. Insight into how this design is achieved is hindered by the…
The intrinsic anomalous Hall effect in ferromagnets depends on subtle spin-orbit-induced effects in the electronic structure, and recent ab-initio studies found that it was necessary to sample the Brillouin zone at millions of k-points to…
Motivated by the recent experimental discovery of strongly surface-plane-dependent superconductivity at surfaces of KTaO$_3$ single crystals, we calculate the electron-phonon coupling strength, $\lambda$, of doped KTaO$_3$ along the…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
We introduce in detail our newly developed \textit{ab initio} LDA+Gutzwiller method, in which the Gutzwiller variational approach is naturally incorporated with the density functional theory (DFT) through the "Gutzwiller density functional…
We have recently developed a method based on relativistic time-dependent density functional theory (TD-DFT) that allows the calculation of electronic spectra in solution (Creutzberg, Hedeg{\aa}rd, J. Chem. Theory Comput.18, 2022, 3671).…
In the framework of quantum electrodynamics (QED) in external potentials, we introduce a method to compute the time-dependence of the expectation value of the current density for time-dependent homogeneous external electric fields. We apply…
We devise a mixing algorithm for full-potential (FP) all-electron calculations in the linearized augmented planewave (LAPW) method. Pulay's direct inversion in the iterative subspace is complemented with the Kerker preconditioner and…
The optimized effective potential (OEP) method is a promising technique for calculating the ground state properties of a system within the density functional theory. However, it is not widely used as its computational cost is rather high…
A discussion on the electrical conductivity of the quark-gluon plasma as determined by lattice QCD is given. After a reminder of basic definitions and expectations, various methods for spectral reconstruction are reviewed, including the use…
We provide a straightforward and numerically efficient procedure to perform local density approximation + Hubbard I (LDA+HIA) calculations, including self-consistency over the charge density, within the full potential linearized augmented…
By using the Pekeris approximation, the Duffin-Kemmer-Petiau (DKP) equation is investigated for a vector deformed Woods-Saxon (dWS) potential. The parametric Nikiforov-Uvarov (NU) method is used in calculations. The approximate energy…
We study the temperature and gate voltage dependence of the conductance of the single electron transistor focusing on highly conducting devices. Electron tunneling is treated nonperturbatively by means of path integral Monte Carlo…
We treat the two-particle Green's function in the Hubbard model using the recently developed tau-CPA, a hybrid treatment that applies the coherent-potential approximation (CPA) up to a time tau related to the inverse of the band width,…
The electronic energy band structure of strained and unstrained Si, Ge and SiGe alloys is examined in this work using thirty-level k.p analysis. The energy bands are at first obtained with ab initio calculations based on the…
In this paper we have calculated electron transport coefficient in ballistic regime through a periodic dot sandwiched between uniform leads. We have calculated the Green's function (GF), density of states (Dos) and the coherent transmission…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…
We follow the evolution of the Ionization Potential (IP) for the paradigmatic quasi-one-dimensional trans-acetylene family of conjugated molecules, from short to long oligomers and to the infinite polymer trans-poly-acetylene (TPA). Our…
With a transcorrelated Hamiltonian, we perform a many body perturbation (MBPT) calculation on the uniform electron gas in the high density regime. By using a correlation factor optimised for a single determinant Jastrow ansatz, the second…
In the Ziman-Evans formulation, the electrical resistivity involves several quantities like the plasma mean ionization and chemical potential, the electron-ion scattering cross-section, the ion-ion structure factor, and the derivative of…