相关论文: DFT Calculations as a Tool to Analyse Quadrupole S…

Spin-flips are one of the limiting factors for spin-based information processing. We demonstrate a transport approach for determining the spin-flip rates of a self-assembled InAs double quantum dot occupied by a single electron. In such…

Electrons in zero external magnetic field can be studied with density functional theory (DFT) or with spin-DFT (SDFT). The latter is normally used for open shell systems because its approximations appear to model better the exchange and…

The results of systematic calculations of isospin-symmetry-breaking corrections to superallowed beta-decays based on the self-consistent isospin- and angular-momentum-projected nuclear density functional theory (DFT) are reviewed with an…

The exchange energy of an arbitrary collinear-spin many-body system in an external magnetic field is a functional of the spin-resolved charge and current densities, $E_x[n_{\uparrow},n_{\downarrow},j_{\uparrow},j_{\downarrow}]$. Within the…

In spin crossover materials, an abrupt phase transition between a low spin state and a high spin state can be driven by temperature, pressure or by light irradiation. Of a special relevance are Fe(II) based coordination polymers where, in…

Density functional theory (DFT) calculation has had huge success as a tool capable of predicting important physical and chemical properties of condensed matter systems. We calculate the electric dipole moment of a molecule by using the…

The STAR Collaboration has reported a significant $\phi$-meson global spin alignment ($\rho_{00}$) signal in Au+Au collisions at $\sqrt{s_{NN}}\leq62$ GeV by measuring the polar angle distribution of $\phi$-meson daughters with respect to…

We study the magnetic phases of two coupled two-dimensional electron gases in order to determine under what circumstances these phases may occur in real semiconductor quantum wells and what the experimental properties of the broken-symmetry…

We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…

In this article, we present an interpolative separable density fitting (ISDF) based algorithm to calculate exact exchange in periodic mean field calculations. In the past, decomposing the two-electron integrals into tensor hypercontraction…

We recently showed that the DFT+U approach with a linear-response U yields adiabatic energy differences biased towards high spin [Mariano et al. J. Chem. Theory Comput. 2020, 16, 6755-6762]. Such bias is removed here by employing a…

We studied by M\"{o}ssbauer spectroscopy the Na$_{0.82}$CoO$_2$ compound using 1% $^{57}$Fe as a local probe which substitutes for the Co ions. M\"{o}ssbauer spectra at T=300 K revealed two sites which correspond to Fe$^{3+}$ and Fe$^{4+}$.…

The fringing fields of magnets with large apertures and short lengths greatly affect ion-optical calculations. In particular, for a high magnetic field where the iron core becomes saturated, the effective lengths and shapes of the field…

We present the isospin- and angular-momentum-projected nuclear density functional theory (DFT) and its applications to the isospin-breaking corrections to the superallowed beta-decay rates in the vicinity of the N=Z line. A preliminary…

Temperature dependent nuclear inelastic-scattering (NIS) of synchrotron radiation was applied to investigate both spin states of the spin-crossover complex [Fe(tpa)(NCS)(2)] (tpa = tris(2-pyridylmethyl)amine). A remarkable increase of the…

Conduction band-edge spin-orbit splitting (SOS) in monolayer transition metal dichalcogenides determines a competition between bright and dark excitons and sets conditions for spintronics applications of these semiconductors. Here, we…

To explore the strength, isospin dependence, and density dependence of the in-medium spin-orbit coupling that is poorly known but relevant for understanding the structure of rare isotopes, the nucleon spin up-down differential transverse…

The $N$-point discrete Fourier transform (DFT) is a cornerstone for several signal processing applications. Many of these applications operate in real-time, making the computational complexity of the DFT a critical performance indicator to…

The hyperfine structure splittings of the ground states of the $pd\mu, pt\mu$ and $dt\mu$ ions are determined with the use of highly accurate expectation values of the interparticle delta-functions obtained in recent computations. The…

The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…