Related papers: Relativistic quintuple-zeta basis sets for the p b…
Employing recent results on stochastic differential equations associated with the standard model of non-relativistic quantum electrodynamics by B. G\"uneysu, J.S. M{\o}ller, and the present author, we study the continuity of the…
The paper deals with an approach to the model-independent searching for the Z' gauge boson as a virtual state in scattering processes. The relations between the Z' couplings to fermions covering a wide class of models beyond the standard…
We study the representation and visualization of finite-dimensional quantum systems. In a generalized Wigner representation, multi-spin operators can be decomposed into a symmetry-adapted tensor basis and they are mapped to multiple…
The stability, robustness, accuracy, and efficiency of space-time finite element methods crucially depend on the choice of approximation spaces for test and trial functions. This is especially true for high-order, mixed finite element…
We study orbit-finite systems of linear equations, in the setting of sets with atoms. Our principal contribution is a decision procedure for solvability of such systems. The procedure works for every field (and even commutative ring) under…
Partial charges are a central concept in general chemistry and chemical biology, yet dozens of different computational definitions exist. In prior work [M. Cho et al., \textit{ChemPhysChem} {\bf 21}, 688-696 (2020)], we showed that these…
We employ correlation-consistent effective core potentials (ccECPs) to perform exact or nearly exact correlation and total energy calculations for the fifth-row elements (Rb-Xe). Total energies are calculated using various correlated…
The success of kernel-based learning methods depend on the choice of kernel. Recently, kernel learning methods have been proposed that use data to select the most appropriate kernel, usually by combining a set of base kernels. We introduce…
The relativistic density functional with minimal density dependent nucleon-meson couplings for nuclei and nuclear matter is extended to include tensor couplings of the nucleons to the vector mesons. The dependence of the minimal couplings…
High-level quantum-chemical calculations are reported at the MP2 and CCSD(T) levels of theory for the equilibrium structure and the harmonic and anharmonic force fields of diacetylene, HCCCCH. The calculations were performed employing…
Low-rank decompositions to reduce the Coulomb operator to a pairwise form suitable for its quantum simulation are well-known in quantum chemistry, where the underlying basis functions are real-valued. We generalize the result of Motta…
Symmetry considerations are at the core of the major frameworks used to provide an effective mathematical representation of atomic configurations that is then used in machine-learning models to predict the properties associated with each…
We present an experimental study of the quantum spin ice candidate pyrochlore coumpound \przr\ by means of magnetization measurements, specific heat and neutron scattering up to 12 T and down to 60 mK. When the field is applied along the…
We have optimized the exponents of Gaussian s and p basis functions for the elements H, B-F, and Al-Cl using the pseudopotentials of Goedecker, Teter, and Hutter [Phys. Rev. B 54, 1703 (1996)] by minimizing the total energy of dimers. We…
Set operations are well understood for convex sets but become considerably more challenging in the non-convex case due to the loss of structural properties in their representation. Constrained polynomial zonotopes (CPZs) offer an effective…
Principal component analysis (PCA) is widely used for dimensionality reduction, with well-documented merits in various applications involving high-dimensional data, including computer vision, preference measurement, and bioinformatics. In…
An efficient method for calculating the electronic structure of systems that need a very fine sampling of the Brillouin zone is presented. The method is based on the variational optimization of a "single" (i.e. common to all points in the…
We introduce an efficient finite-element approach for large-scale real-space pseudopotential density functional theory (DFT) calculations incorporating noncollinear magnetism and spin-orbit coupling. The approach, implemented within the…
Reduced basis methods provide a powerful framework for building efficient and accurate emulators. Although widely applied in many fields to simplify complex models, reduced basis methods have only been recently introduced into nuclear…
A relativistic constituent quark model is used to calculate the semileptonic beta decay of nucleons and hyperons. The parameters of the model, namely, the constituent quark mass and the confinement scale, are fixed by a previous calculation…