Related papers: Norm-conserving pseudopotentials with chemical acc…
The structural and energetic properties of layered materials propose a challenge to density functional theory with common semilocal approximations to the exchange-correlation. By combining the most-widely used semilocal generalized gradient…
Semi-local density functionals for the exchange-correlation energy of electrons are extensively used as it produce realistic and accurate results for finite and extended systems. The choice of techniques play crucial role in constructing…
The Gaussian Effective Potential (GEP) is derived for the non-Abelian SU(2)xU(1) gauge theory of electroweak interactions. First the problem of gauge invariance is addressed in the Abelian U(1) theory, where an optimized GEP is shown to be…
The generalized pseudospectral method is employed to calculate the bound states of Hulth\'en and Yukawa potentials in quantum mechanics, with special emphases on higher excited states and stronger couplings. Accurate energy eigenvalues,…
The standard method to determine physical parameters of piezoceramics, established by IEEE, has been utilized for decades by the number of researchers, yet it omits presence of important loss factors and possesses serious deficits that…
Valuable theoretical predictions of nuclear dipole excitations in the whole chart are of great interest for different nuclear applications, including in particular nuclear astrophysics. Here we present large-scale calculations of the $E1$…
We examine the global performance of an extended self-consistent mean field theory of 2+ excitations in even-even nuclei. 518 nuclei are included in our survey, comprising all but 39 of the known nuclei tabulated by Raman et al. The theory…
We propose a smooth pseudopotential for the contact interaction acting between ultracold atoms confined to two dimensions. The pseudopotential reproduces the scattering properties of the repulsive contact interaction up to 200 times more…
We present a systematic and comparative study of the structural and electronic properties of Cu-based ternary and quaternary semiconductors using first-principles electronic structure approaches. The important role that Cu d electrons play…
We compute the three-dimensional effective action for the minimal supersymmetric standard model, which describes the light modes of the theory near the finite-temperature electroweak phase transition, keeping the one-loop corrections from…
The p-type semiconductor Cu3PSe4 has recently been established to have a direct bandgap of 1.4 eV and an optical absorption spectrum similar to GaAs [Applied Physics Letters, 99, 181903 (2011)], suggesting a possible application as a solar…
We present a posteriori error estimates for a recently developed atomistic/continuum coupling method, the Consistent Energy-Based QC Coupling method. The error estimate of the deformation gradient combines a residual estimate and an a…
We study parameter estimation with post-Newtonian (PN) gravitational waveforms for the quasi-circular, adiabatic inspiral of spinning binary compact objects. The performance of amplitude-corrected waveforms is compared with that of the more…
The Heyd-Scuseria-Ernzerhof (HSE) hybrid functional has become a widely used tool for theoretical calculations of point defects in semiconductors. It generally offers a satisfactory qualitative description of defect properties, including…
In this paper, we develop a provably energy stable and conservative discontinuous spectral element method for the shifted wave equation in second order form. The proposed method combines the advantages and central ideas of very successful…
We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…
We introduce a local machine-learning method for predicting the electron densities of periodic systems. The framework is based on a numerical, atom-centred auxiliary basis, which enables an accurate expansion of the all-electron density in…
We analyse the accuracy of the approximate WKB quantization for the case of general one-dimensional quartic potential. In particular, we are interested in the validity of semiclassically predicted energy eigenvalues when approaching the…
The pseudopotential theory is extended to the Bogoliubov-de Gennes equations to determine the excess energy when one atom is added to the trapped superfluid Fermi system with even number of atoms. Particular attention is paid to systems…
I consider the $\gamma W$-box correction to superallowed nuclear $\beta$-decays in the framework of dispersion relations. I address a novel effect of a distortion of the emitted electron energy spectrum by nuclear polarizabilities and show…