相关论文: Fully numerical electronic structure calculations …
The multiconfiguration Dirac-Hartree-Fock (MCDHF) method has been employed to calculate atomic electric dipole moments (EDM) of 225^Ra, 199^Hg, and 171^Yb. For the calculations of the matrix elements we extended the relativistic atomic…
Donor-based quantum devices in silicon are attractive platforms for universal quantum computing and analog quantum simulations. The nearly-atomic precision in dopant placement promises great control over the quantum properties of these…
The study of the magnetic properties of atoms and nuclei was performed. A linear dependence between the strength of the magnetic field at the nucleus and the effective charge divided by the major quantum number were analyzed and explained.…
In this paper, the numerical approximation of the generalized Burgers'-Huxley equation (GBHE) with weakly singular kernels using non-conforming methods will be presented. Specifically, we discuss two new formulations. The first formulation…
In order to investigate the phase stability of equiatomic FeN compounds and the structure-dependent magnetic properties, the electronic structure and total energy of FeN with NaCl, ZnS and CsCl structures and various magnetic configurations…
We present an accurate, efficient and massively parallel finite-element code, DFT-FE, for large-scale ab-initio calculations (reaching $\sim 100,000$ electrons) using Kohn-Sham density functional theory (DFT). DFT-FE is based on a local…
Finding the true magnetic structure at given external conditions is crucial for describing magnetic materials and predicting their properties. This is especially important for high-throughput screening of potentially good magnets that…
Micro-Electro-Mechanical Systems (MEMS) normally have fixed or moving structures with cross-sections of the order of microns ($\mu m$) and lengths of the order of tens or hundreds of microns. These structures are often plates or array of…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
The magnetic properties of the diluted magnetic semiconductors (DMS) (Ga, Mn)As and (Ga, Mn)N are investigated by means of an effective Heisenberg model, whose exchange parameters are obtained from first-principle calculations. The…
Quasi-forbidden electronic transitions in atoms and quasi-degenerate vibronic transitions in molecules serve as powerful probes of hypothetical temporal variations of fundamental constants. Computation of the sensitivity of a transition to…
We review the basic ideas of the dynamical mean field theory (DMFT) and some of the insights into the electronic structure of strongly correlated electrons obtained by this method in the context of model Hamiltonians. We then discuss the…
Using the optimized effective potential method in conjunction with the semi-analytical approximation due to Krieger, Li and Iafrate, we have performed fully self-consistent exact exchange-only density-functional calculations for diatomic…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
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…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
Current data on the signal strengths and angular spectrum of the 125.5 GeV Higgs boson still allow a CP-mixed state, namely, the pseudoscalar coupling to the top quark can be as sizable as the scalar coupling: $C_u^S \approx C_u^P =1/2$. CP…
We calculate from first principles the electronic structure, relaxation and magnetic moments in small Fe particles, applying the numerical local orbitals method in combination with norm-conserving pseudopotentials. The accuracy of the…
A two-dimensional, fully numerical approach to the solution of four-component Dirac-Fock equation using the moderately long Hermitian basis of B-splines is applied to H, H2+ and H2 in a strong magnetic field. The geometric parameters,…
We develop a nuclear mass model that is based on chiral effective field theory at next-to-next-to leading order. Nuclear binding energies are computed via the Hartree-Fock method using a Hamiltonian from delta-full chiral effective field…