Related papers: Optimized Gaussian exponents for Goedecker-Teter-H…
Implicit and explicit density functionals for the exchange energy in finite two-dimensional systems are developed following the approach of Becke and Roussel [Phys. Rev. A 39, 3761 (1989)]. Excellent agreement for the exchange-hole…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
The development of the high-temperature superconductors (HTS) conductors has allowed the development of diverse superconductor devices. Some of these devises, like the power generators and high-field magnets, are classified as large-scale…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
We have investigated the electronic and thermoelectric properties of half-Heusler alloys NiTZ (T = Sc, and Ti; Z = P, As, Sn, and Sb) having 18 valence electron. Calculations are performed by means of density functional theory and Boltzmann…
The Fock expansion, which describes the properties of two-electron atoms near the nucleus, is studied. The angular Fock coefficients $\psi_{k,p}(\alpha,\theta)$ with the maximum possible value of subscript $p$ are calculated on examples of…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
We present first-principles density functional calculations of the electronic structure, magnetism, and structural stability of 378 $\textit{XYZ}$ half-Heusler compounds (with $X=$ Cr, Mn, Fe, Co, Ni, Ru, Rh, $Y=$ Ti, V, Cr, Mn, Fe, Ni,…
Suzuki-Trotter decompositions of exponential operators like $\exp(Ht)$ are required in almost every branch of numerical physics. Often the exponent under consideration has to be split into more than two operators, for instance as local…
The accuracy of two widely used scalar-relativistic Hartree-Fock pseudopotentials, the Trail-Needs-Dirac-Fock (TNDF) and the Burkatzki-Filippi-Dolg (BFD) pseudopotentials, is assessed. The performance of the pseudopotentials is tested for a…
We consider a new method for estimating the parameters of univariate Gaussian mixture models. The method relies on a nonparametric density estimator $\hat{f}_n$ (typically a kernel estimator). For every set of Gaussian mixture components,…
The benzene...ethene and parallel-displaced (PD) benzene...benzene dimers are the most fundamental systems involving p-p stacking interactions. Several high-level ab initio investigations calculated the binding energies of these dimers at…
Half-Heusler (HH) phases have garnered much attention as thermally stable and non-toxic thermoelectric materials for power conversion. The most studied alloys to date utilize Hf, Zr, and Ti as the base components. These alloys can achieve a…
We present a novel class of high-order space-time finite element schemes for the Poisson-Nernst-Planck (PNP) equations. We prove that our schemes are mass conservative, positivity preserving, and unconditionally energy stable for any order…
A method using an expansion of the four-body Yakubovsky wave function components onto the basis of the Faddeev-equation solutions for the two-cluster sub-Hamiltonian eigenfunctions is exploited for computations of low-energy scattering…
We provide a numerical scheme to approximate as closely as desired the Gaussian or exponential measure $\mu(\om)$ of (not necessarily compact) basic semi-algebraic sets$\om\subset\R^n$. We obtain two monotone (non increasing and non…
In a recent article (Canc\`es, Deleurence and Lewin, Commun. Math. Phys., 281 (2008), pp. 129-177), we have rigorously derived, by means of bulk limit arguments, a new variational model to describe the electronic ground state of insulating…
We formulate a new quasi-Hermitian delta-shell pseudopotential for higher partial wave scattering, and show that any such potential must have an energy-dependent regularization. The quasi-Hermiticity of the Hamiltonian leads to a complete…
The subject of this study is the exchange-correlation-energy functional of reduced density matrix functional theory. Approximations of this functional are tested by applying them to the homogeneous electron gas. We find that two…
We derive an analytic connection between the screened self-consistent effective potential from density functional theory (DFT) and atomic effective pseudopotentials (AEPs). The motivation to derive AEPs is to address structures with…