Related papers: Spin-polarized Energy Density Method from Spin-Den…
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…
Rigorous coupled spin-charge drift-diffusion equations are derived from quantum-kinetic equations for the spin-density matrix that incorporate effects due to k-linear spin-orbit interaction, an in-plane electric field, and the elastic…
We present an alternative to the Kohn-Sham formulation of density functional theory for the ground-state properties of strongly interacting electronic systems. The idea is to start from the limit of zero kinetic energy and systematically…
We use first-principles spin-polarized energy density method (EDM) to calculate the atomic energies in isolated $a_0[100](010)$ edge, $a_0[100](011)$ edge, $\frac{a_0}{2}[\bar1\bar11](1\bar10)$ edge and $\frac{a_0}{2}[111](1\bar10)$…
We study the spin- and energy dynamics in one-dimensional spin-1/2 systems induced by local quantum quenches at finite temperatures using a time-dependent density matrix renormalization group method. System sizes are chosen large enough to…
Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…
From the study of long-range-interacting systems to the simulation of gauge fields, open-shell Lanthanide atoms with their large magnetic moment and narrow optical transitions open novel directions in the field of ultracold quantum gases.…
New efficient mechanism of obtaining spin polarization in_nonmagnetic_ semiconductors at arbitrary temperutures is described. The effect appears during tunneling of electrons from a nonmagnetic semiconductors (S) into ferromagnet (FM)…
We develop a semiclassical kinetic theory for electron spin relaxation in semiconductors. Our approach accounts for elastic as well as inelastic scattering and treats Elliott-Yafet and motional-narrowing processes, such as D'yakonov-Perel'…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
Dynamic nuclear polarization (DNP) involves a polarization transfer from unpaired electrons to hyperfine coupled nuclei and can increase the sensitivity of nuclear magnetic resonance (NMR) signals by several orders of magnitude. The…
Nuclear Density Functional Theory (DFT) plays a prominent role in the understanding of nuclear structure, being the approach with the widest range of applications. Hohenberg and Kohn theorems warrant the existence of a nuclear Energy…
We study Density Functional Theory models for systems which are translationally invariant in some directions, such as a homogeneous 2-d slab in the 3-d space. We show how the different terms of the energy are modified and we derive reduced…
Total energies of crystal structures can be calculated to high precision using quantum-based density functional theory (DFT) methods, but the calculations can be time consuming and scale badly with system size. Cluster expansions of total…
Spin-echo instruments are typically used to measure diffusive processes and the dynamics and motion in samples on ps and ns timescales. A key aspect of the spin-echo technique is to determine the polarisation of a particle beam. We present…
The inverse problem of Kohn-Sham density functional theory (DFT) is often solved in an effort to benchmark and design approximate exchange-correlation potentials. The forward and inverse problems of DFT rely on the same equations but the…
In this work we explore the performance of approximations to electron correlation in reduced density-matrix functional theory (RDMFT) and of approximations to the observables calculated within this theory. Our analysis focuses on the…
We propose a mechanism for the recently reported destabilization by an in-plane magnetic field of the conducting phase of low density electrons in 2D. We apply our self-consistent approach based on the memory function formalism to the fully…
This work further develops the calculation of QED effects in a finite Gaussian basis. We focus on the non-linear ${\alpha}(Z{\alpha})^{n\ge 3}$ contribution to the vacuum polarization density, computing the energy shift of 1s$_{1/2}$ states…
Electron transport properties in nanostructures can be modeled, for example, by using the semiclassical Wigner formalism or the quantum mechanical Green's functions formalism. We compare the performance and the results of these methods in…