Related papers: Single-site orthogonalization for first-principles…
We investigate the ground-state properties of a dual-species spin-1/2 Bose-Einstein condensate. One of the species is subjected to a pair of Raman laser beams that induces spin-orbit (SO) coupling, whereas the other species is not coupled…
Spin-orbit coupling (SOC) lifts molecular orbital degeneracy, enabling bi-level electronic platforms suitable for next-generation digital devices. However, common light-atom molecular feedstocks exhibit weak SOC due to the absence of heavy…
Although SrNi$_2$P$_2$ adopts the common ThCr$_2$Si$_2$ structure for $T\geq 325$ K, being in an uncollapsed tetragonal state, on cooling below 325 K it adopts a one-third collapsed orthorhombic phase where one out of every three P rows…
In this paper, we develop a second-order accurate time-stepping scheme for the tempered time-fractional advection-dispersion equation based on a sum-of-exponentials (SOE) approximation to the convolution kernel involved in the fractional…
We have investigated the electronic structure of rare-earth tetraborides, $\textrm{RB}_{4}$, using first-principle electronic structure methods (DFT) implemented in Quantum Espresso (QE). In this article we have studied heather-to neglected…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We resolve the nature of the quantum phase transition between a N\'eel antiferromagnet and a valence-bond solid in two-dimensional spin-1/2 magnets. We study a class of $J$-$Q$ models, in which Heisenberg exchange $J$ competes with…
The exchange splitting $J$ of the interaction energy of the hydrogen atom with a proton is calculated using the conventional surface-integral formula $J_{\textrm{surf}}[\varphi]$, the volume-integral formula of the symmetry-adapted…
A new approximate method to calculate exchange-correlation contributions in the framework of first-principles tight-binding molecular dynamics methods has been developed. In the proposed scheme on-site (off-site) exchange-correlation matrix…
We present the Super-Localized Orthogonal Decomposition (SLOD) method for the numerical homogenization of linear elasticity problems with multiscale microstructures modeled by a heterogeneous coefficient field without any periodicity or…
Spin-orbit coupling (SOC) often gives rise to interesting electronic and magnetic phases in an otherwise ordinary pool of paramagnetic heavy metal oxides. In presence of strong SOC, assumed to be working in $j$-$j$ coupling regime, 5$d^4$…
Rational material design by elemental substitution is useful in tailoring materials to have desirable properties. Here we consider three non-equivalent substitutional series based on Co$_2$FeGe, viz; (Co$_{2-\alpha}$Mn$_\alpha$)FeGe,…
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic…
The interaction between a particle's spin and momentum -- known as spin-orbit (SO) coupling -- is the cornerstone of modern spintronics. In Bose-Einsten condensates of ultracold atoms, SO coupling can be implemented and precisely controlled…
A revised program for generating the spin-angular coefficients in relativistic atomic structure calculations is presented. When compared with our previous version [G.Gaigalas, S.Fritzsche and I.P.Grant, CPC 139 (2001) 263], the new version…
The hybrid-high order (HHO) scheme has many successful applications including linear elasticity as the first step towards computational solid mechanics. The striking advantage is the simplicity among other higher-order nonconforming schemes…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…
H\"uckel molecular orbital (HMO) theory provides a semi-empirical treatment of the electronic structure in conjugated {\pi}-electronic systems. A scalable system-agnostic execution of HMO theory on a quantum computer is reported here based…
We report on {\it ab initio} time-dependent spin dynamics simulations for a two-center magnetic molecular complex based on time-dependent non-collinear spin density functional theory. In particular, we discuss how the dynamical behavior of…
It has recently been shown that the SOiCI approach [J. Phys.: Condens. Matter 34 (2022) 224007], in conjunction with the spin-separated exact two-component relativistic Hamiltonian, can provide very accurate fine structures of systems…