相关论文: A precaution for the hybrid density functional cal…

Using a perturbative model for diffractive interactions, we derive an expression for the polarized diffractive structure function $g_1^D$ in the high energy limit. This structure function is given by the interference of diffractive…

We present a methodology to address, from first principles, charge-spin interconversion in two-dimensional materials with spin-orbit coupling. Our study relies on an implementation of density functional theory based quantum transport…

The energy gap of correlated Hubbard clusters is well studied for one-dimensional systems using analytical methods and density-matrix-renormalization-group (DMRG) simulations. Beyond 1D, however, exact results are available only for small…

The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…

The interface structure of Fe/MgO(100) magnetic tunnel junctions predicted by density functional theory (DFT) depends significantly on the choice of exchange and correlation functional. Bader analysis reveals that structures obtained by…

Range separated hybrid density functionals are very successful in describing a wide range of molecular and solid state properties accurately. Range separated hybrid functionals are designed from spherically averaged or system averaged…

The observation of spin-dependent transport through organic chiral structures has sparked numerous fundamental and applicative questions ranging from biology to spintronics. By now, there is a broad consensus that the effect results from…

We present a theoretical study of the structure-property correlation in gallium ferrite, based on the first principles calculations followed by a subsequent comparison with the experiments. Local spin density approximation (LSDA+U) of the…

Charge and spin density distributions are studied within a nano-ring structure endowed with Rashba and Dresselhaus spin orbit coupling (SOI). For a small number of interacting electrons, in the presence of an external magnetic field, the…

The temperature dependences of the conductivity \sigma(T) for strongly interacting 2D electron system in silicon have been analyzed both in zero magnetic field and in spin-polarizing magnetic field of 14.2T, parallel to the sample plane.…

Accurate charge densities are essential for reliable electronic structure calculations because they significantly impact predictions of various chemical properties and in particular, according to the Hellmann-Feynman theorem, atomic forces.…

A partially gapped spectrum due to the application of a magnetic field is one of the main probes of Rashba spin-orbit coupling in nanowires. Such a "helical gap" manifests itself in the linear conductance, as well as in dynamic response…

We propose a multiconfigurational hybrid density-functional theory which rigorously combines a multiconfiguration self-consistent-field calculation with a density-functional approximation based on a linear decomposition of the…

A new reference state for density functional theory, termed the independent atom ansatz, is introduced in this work. This ansatz allows for the exact representation of electron density in terms of non-interacting, atom-localized orbitals.…

We find that the spin susceptibility of a two-dimensional electron system with valley degeneracy does not grow critically at low densities, at variance with experimental results [A. Shashkin et al., Phys. Rev. Lett. 96, 036403 (2006)]. We…

Spin is a fundamental property of any many-electron system. The ability of density functional theory to accurately predict the physical properties of a system, while varying its spin, is crucial for describing magnetic materials and…

Time-dependent density functionals in principle depend on the initial state of the system, but this is ignored in functional approximations presently in use. For one electron it is shown there is no initial-state dependence: for any…

By combining the Self-Interaction Correction (SIC) with pseudopotential perturbation theory, the role of self-interaction errors inherent to the Local Density Approximation (LDA) to Density Functional Theory is estimated in the…

We decompose the energy error of any variational DFT calculation into a contribution due to the approximate functional and that due to the approximate density. Typically, the functional error dominates, but in many interesting situations,…

The relationship between the spectral density and free energy of a spin system is considered. The analytical expressions allowing for the calculation of the spectral density for solvable models are determined. A linear Ising model is taken…