Related papers: Calculation of valence electron momentum densities…
A comprehensive study of the electronic properties of monoclinic MoO2 from both an experimental and a theoretical point of view is presented. We focus on the investigation of the Fermi body and the band structure using angle resolved…
The increasing demand for materials capable of withstanding high temperatures and harsh environments necessitates the discovery of advanced alloys. This study introduces a computational routine to predict solid-state phase stability and…
We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Simulation Package (VASP). By employing an exact inversion of…
Most bright sources of the radiation in hard x-ray and gamma--ray regions are undulator sources and Compton based ones. These sources are ultimate for production of polarized positrons necessary for future linear colliders ILC, CLIC. We…
Various many-body perturbation theory techniques for calculating electron behavior rely on {\it W}, the screened Coulomb interaction. Computing {\it W} requires complete knowledge of the dielectric response of the electronic system, and the…
Chemical accuracy serves as an important metric for assessing the effectiveness of the numerical method in Kohn--Sham density functional theory. It is found that to achieve chemical accuracy, not only the Kohn--Sham wavefunctions but also…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Nonlinear set of equations for inertial or slow shear Alfven wave (SSAW) in ideal electron-positron-ion (e-p-i) plasmas are presented. The analytical solution for arbitrary amplitude SSAW in such multi-component plasmas is obtained using…
We present a detailed comparison between ONETEP, our linear-scaling density functional method, and the conventional pseudopotential plane wave approach in order to demonstrate its high accuracy. Further comparison with all-electron…
A method is presented for calculating binding energies and other properties of extended interacting systems using the projected density of transitions (PDoT) which is the probability distribution for transitions of different energies…
The constrained electron density method of embedding a Kohn-Sham system in a substrate system (first described by P. Cortona, Phys. Rev. B {\bf 44}, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem {\bf 97}, 8050 (1993)) is…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized…
Collective modes of doped two-dimensional crystalline materials, namely graphene, MoS$_2$ and phosphorene, both monolayer and bilayer structures, are explored using the density functional theory simulations together with the random phase…
Lorentz covariant wave functions for meson and baryon supermultiplets are simply derived by boosting $SU(2)_J$ representations corresponding to multiquark systems at rest.
Heusler type compounds have long been recognized as potential thermoelectric (TE) materials. Here, the experimentally observed TE properties of Fe$_{2}$VAl are understood through electronic structure calculations in the temperature range of…
Recent advances in the brilliance of hard-X-ray beamlines and photoelectron momentum microscopy facilitate bulk valence-band mapping and core-level-resolved hard-X-ray photoelectron diffraction (hXPD) for structural analysis in the same…
A method is described for using resonant x-ray scattering to separately quantify the charge (valence) modulation and the strain wave associated with a charge density wave. The essence of the method is a separation of the atomic form factor…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…