Related papers: Atomic electronic structure calculations with Herm…
The class of topological insulator materials is one of the frontier topics of condensed matter physics. The great success of this field is due to the conceptual breakthroughs in theories for topological electronic states and is strongly…
We report our first-principles investigations on three polytypes of BaTiO3 (BTO): a paraelectric phase with cubic Pm-3m structure and two ferroelectric (FE) phases with tetragonal P4mm and rhombohedral R3m structures. We compared the…
Machine-learned interatomic potentials can offer near first-principles accuracy but are computationally expensive, limiting their application to large-scale molecular dynamics simulations. Inspired by quantum mechanics/molecular mechanics…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…
Precision calculations of the fine and hyperfine structure of muonic atoms are performed in a relativistic approach and results for muonic 205 Bi, 147 Sm, and 89 Zr are presented. The hyperfine structure due to magnetic dipole and electric…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
Numerical integration methods are central to the study of self-gravitating systems, particularly those comprised of many bodies or otherwise beyond the reach of analytical methods. Predictor-corrector schemes, both multi-step methods and…
This paper continues a research program on constructive investigations of non-commutative Ore localizations, initiated in our previous papers, and particularly touches the constructiveness of arithmetics within such localizations. Earlier…
A large-scale relativistic configuration-interaction (CI) calculation is performed for the magnetic-dipole and the electric-quadrupole hyperfine structure splitting in ^{7,6}Li and ^9Be^+. Numerical results for the 2^2S, 3^2S, 2^2P_{1/2},…
The calculation and manipulation of large multi-variable rational functions is a key bottleneck in multi-loop calculations. In these conference proceedings, based on my article [Chawdhry (2023) arXiv:2312.03672], I present a technique to…
Behavior-Interaction-Priority (BIP) is a layered embedded system design and verification framework that provides separation of functionality, synchronization, and priority concerns to simplify system design and to establish correctness by…
A massively parallel order-N electronic structure theory was constructed by an interdisciplinary research between physics, applied mathematics and computer science. (1) A high parallel efficiency with ten-million-atom nanomaterials was…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
This paper proposes an efficient symbolic-numeric method to compute the integrals in the successive Galerkin approximation (SGA) of the Hamilton-Jacobi-Bellman (HJB) equation. A solution of the HJB equation is first approximated with a…
Spline quasi-interpolation (QI) is a general and powerful approach for the construction of low cost and accurate approximations of a given function. In order to provide an efficient adaptive approximation scheme in the bivariate setting, we…
The Positional Burrows-Wheeler Transform (PBWT) is a fundamental data structure for the efficient representation and analysis of large-scale haplotype panels. For a panel of $h$ sequences $\{S_1, \dots, S_h\}$ over $m$ sites, a key…
We examine the effect of numerical integration on the convergence of high order pyramidal finite element methods. Rational functions are indispensable to the construction of pyramidal interpolants so the conventional treatment of numerical…
The envelope function method traditionally employs a single basis set which, in practice, relates to a single material because the $k\cdot p$ matrix elements are generally only known in a particular basis. In this work, we defined a basis…
Periodic plasmonic arrays making possible excitations of surface lattice resonances (SLRs) or quasi-resonant features are of great importance for biosensing and other applications. Fabrication of such arrays over a large area is typically…
New low-order $H(\textrm{div})$-conforming finite elements for symmetric tensors are constructed in arbitrary dimension. The space of shape functions is defined by enriching the symmetric quadratic polynomial space with the $(d+1)$-order…