Related papers: Systematic Bayesian Optimization for Atomic Struct…
The package fhi98PP allows one to generate norm-conserving pseudopotentials adapted to density-functional theory total-energy calculations for a multitude of elements throughout the periodic table, including first-row and transition metal…
The available software to study the spectroscopic characteristics of atoms, ions, and molecules runs on a server, e.g., the general-purpose atomic structure package (GRASP) and R-matrix method. A Python program has been developed to compute…
The design of nonlinear superconducting quantum circuits often relies on time-consuming iterative electromagnetic simulations requiring manual intervention. These interventions entail, for example, adjusting design variables such as…
A high-precision relativistic calculations of Cd-like Nd$^{12+}$, Sm$^{14+}$ and Sn-like Pr$^{9+}$, Nd$^{10+}$ atomic properties is carried out using an approach that combines configuration interaction and a linearized coupled-cluster…
This paper provides an accurate theoretical defect energy database for pure and Bi-containing III-V (III-V:Bi) materials and investigates efficient methods for high-throughput defect calculations based on corrections of results obtained…
A recent tight-binding scheme provides a method for extending the results of first principles calculations to regimes involving $10^2 - 10^3$ atoms in a unit cell. The method uses an analytic set of two-center, non-orthogonal tight-binding…
We present the relativistic calculation of the hyperfine structure in pionic and kaonic atoms. A perturbation method has been applied to the Klein-Gordon equation to take into account the relativistic corrections. The perturbation operator…
An electronically variational approach to the calculation of atomic hyperfine structure transition energies under the influence of static external electric fields is presented. The method avoids the calculation of intermediate atomic states…
Large-scale multiconfigurational calculations are conducted on experimentally significant transitions in Lr I and its lanthanide homologue Lu I, exhibiting good agreement with recent theoretical and experimental results. A single reference…
We construct a reference database of materials properties calculated using density-functional theory in the local or generalized-gradient approximation, and an all-electron or a projector augmented-wave (PAW) formulation, for verification…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
This paper presents a novel theoretical framework for reducing the computational complexity of multi-model adaptive control/estimation systems through systematic transformation to controllable canonical form. While traditional multi-model…
In the present work, we investigate the computational efficiency afforded by higher-order finite-element discretization of the saddle-point formulation of orbital-free density functional theory. We first investigate the robustness of viable…
We present here a Finite Element Method devoted to the simulation of 3D periodic structures of arbitrary geometry. The numerical method based on ARPACK and PARDISO libraries, is discussed with the aim of extracting the eigenmodes of…
We start from the polynomic interatomic potentials introduced by Wojde{\l} et al. [J. Phys. Condens. Matt. 25, 305401(2013)] and take advantage of one of their key features -- namely, the linear dependence of the energy on the potential's…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
The variational procedure to construct compact and accurate wave functions for three-electron atoms and ions is developed. The procedure is based on the use of six-dimensional gaussoids written in the relative four-body coordinates $r_{12},…
We present a multiscale simulation framework that couples the Finite Element Method with molecular dynamics. Bypassing traditional equations of state (EOS) by using in-line atomistic simulations, the method offers the advantage of…
Recently, a new connection between density functional theory and kinetic theory has been proposed. In particular, it was shown that the Kohn-Sham (KS) equations can be reformulated as a macroscopic limit of the steady-state solution of a…
Following the approach of Yu, Singh, and Krakauer [Phys. Rev. B 43 (1991) 6411] we extended the linearized augmented plane wave code WIEN of Blaha, Schwarz, and coworkers by the evaluation of forces. In this paper we describe the approach,…