Related papers: A self-interaction corrected pseudopotential schem…
The challenging problem of conducting fully Bayesian inference for the reaction rate constants governing stochastic kinetic models (SKMs) is considered. Given the challenges underlying this problem, the Markov jump process representation is…
Orbital-free density functional theory (OF-DFT) runs at low computational cost that scales linearly with the number of simulated atoms, making it suitable for large-scale material simulations. It is generally considered that OF-DFT strictly…
Self-consistent theory of electron localization in disordered systems is generalized for the case of interacting electrons. We propose and critically compare a number of possible self-consistency schemes which take into account the lowest…
We propose a new method for dynamic nuclear polarisation in a quasi one-dimensional quantum wire utilising the spin-orbit interaction, the hyperfine interaction, and a finite source-drain potential difference. In contrast with current…
We investigate a spin-full double quantum dot (DQD) coupled to the leads in a pseudospin valve configuration. The interplay of interaction and interference produces in the stability diagram a rich variety of resonances, modulated by the…
Nonrelativistic QCD provides a systematic approach for inclusive decays and productions of a quarkonium. By taking color-octet components into account, the approach can explain the $\psi'$-anomaly at Tevatron, where the measured production…
Interaction of particles of many systems can be effectively approximated by multiscale interaction potentials. Such potentials are widely used for investigation of colloidal systems and colloid-polymer mixtures, complex liquids (for…
It has been known for some time that the exchange-correlation potential in time-dependent density functional theory is an intrinsically nonlocal functional of the density as soon as one goes beyond the adiabatic approximation. In this paper…
As a proof of principle, self-consistent Kohn--Sham calculations are performed with the exact exchange-correlation functional. Finding the exact functional for even one trial density requires solving the interacting Schr\"odinger equation…
We introduce single and double particle-hole excitations in the recently revived spin-projected Hartree-Fock. Our motivation is to treat static correlation with spin-projection and recover the residual correlation, mostly dynamic in nature,…
By performing an analysis in moment space using high statistics DIS world data, we extract the values of both the QCD parameter $\Lambda^{(4)}_{\bar{MS}}$ up to NLO and of the power corrections to the proton structure function, $F_2$. At…
One-dimensional multi-component Fermi or Bose systems with strong zero-range interactions can be described in terms of local exchange coefficients and mapping the problem into a spin model is thus possible. For arbitrary external confining…
This paper presents a systematic and accurate treatment of the evolution of cosmological perturbations in self-interacting dark matter models, for particles which decoupled from the primordial plasma while relativistic. We provide a…
Developing reliable pseudopotentials for orbital-free density functional theory (OF-DFT), especially for transition metals, remains a significant challenge. In this study, we provide a theoretical framework for analyzing pseudization…
Ultra-cold alkali atoms trapped in two distinct hyperfine states in an external magnetic field can mimic magnetic systems of spin 1/2 particles. We describe the spin-dependent effective interaction as a spin-spin interaction. As a…
A new class of orbital-dependent exchange-correlation (xc) potentials for applications in noncollinear spin-density-functional theory is developed. Starting from the optimized effective potential (OEP) formalism for the exact exchange…
Spin-orbit coupling in solids describes an interaction between an electron's spin, an internal quantum-mechanical degree of freedom, with its linear momentum, an external property. Spin-orbit interaction, due to its relativistic nature, is…
A novel approach to investigation of correlation effects in the electronic structure of magnetic crystals which takes into account a frequency dependence of the self energy (so called ``LDA++ approach'') is developed. The fluctuation…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…
In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…