Related papers: Optimized Gaussian exponents for Goedecker-Teter-H…
We introduce a minimal model for 2D cuprates with the on-site Hilbert space reduced to only three effective valence centers CuO$_4^{7-,6-,5-}$ (nominally Cu$^{1+,2+,3+}$) and make use of the S=1 pseudospin formalism. Despite its seeming…
A globally correct potential energy surface (PES) for the \hp\ molecular ion is presented. The Born-Oppenheimer (BO) \ai\ grid points of Pavanello et. al. [\textit{J. Chem. Phys.} {\bf 136}, 184303 (2012)] are refitted as BOPES75K, which…
We present HPQCD's improved scalar, vector and tensor form factors for $B \to K$ semileptonic decays, using the heavy-HISQ formalism for more accurate normalisation of the weak currents. Working with masses close to the physical $b$ on the…
In a comment on my recent manuscript on the pi-particle [cond-mat/9705049], Demler et al. [cond-mat/9705191] argued that there is a correction to the chemical potential which enters the expression for the energy of the pi-particle given in…
Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…
We demonstrate that basis sets suitable for electronic structure calculations can be obtained from simple accuracy considerations for the hydrogenic one-electron ions $Y^{(Y-1)+}$ for $Y\in[1,Z]$, necessitating no self-consistent field…
A model of a three Pomeron contribution to high energy elastic $pp$ and $\bar p p$ scattering is proposed. The data are well described for all momenta ($0.01\le |t|\le 14. GeV^2$) and energies ($8.\le\sqrt{s}\le 1800. GeV$) ($\chi^2/{\rm…
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamiltonian provides compact TC wave functions in affordable…
The recently discovered FeAs-based superconductors show intriguing behavior and unusual dynamics of electrons and holes which occupy the Fe $d$-orbitals and As $4s$ and $4p$ orbitals. Starting from the atomic limit, we carry out a strong…
Exploratory variational pseudopotential density functional calculations are performed for the electronic properties of many-electron systems in the 3D cartesian coordinate grid (CCG). The atom-centered localized gaussian basis set,…
We extend earlier international efforts to optimise hexahedral-based spectral element methods on GPUs and vectorised CPUs to mixed element meshes additionally involving prismatic, pyramidic, and tetrahedral shapes using tensorial…
By combining variational Monte Carlo (VMC) and complete-basis-set limit Hartree-Fock (HF) calculations, we have obtained near-exact correlation energies for low-density same-spin electrons on a three-dimensional sphere (3-sphere), i.e.~the…
The hadronic form factors in semileptonic decays of the tau and low-energy e+ e- scattering into hadrons can be described accounting for the following fundamental features: the right chiral structure at low energies, the large-N_C limit of…
We present a method for constructing a scalar-relativistic pseudopotential which provides exact agreement with relativistic Dirac-Slater all-electron eigenvalues at the reference configuration. All-electron wave functions are…
We review the existing and present the new results of $\bf kp$ calculations of the electron, hole, and exciton effective $g$-factors in semiconductor nanocrystals of different shape and symmetry. We propose a simple yet accurate method for…
In this paper, we present the solutions of the Schr\"{o}dinger equation and the thermodynamic properties of generalized hyperbolic Hulthen and Woods-Saxon potential. The eigenvalues and eigenfunctions were found using the parametric…
The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and computed. We investigate electronic and magnetic properties of…
Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…
The properties of a semiconductor get drastically modified when the crystal point group symmetry is broken under an arbitrary strain. We investigate the family of semiconductors consisting of GaAs, GaSb, InAs and InSb, considering their…