Related papers: Natural orbital functional for multiplets
We investigate the dynamics of spinning binaries of compact objects at the next-to-leading order in the quadratic-in-spin effects, which corresponds to the third post-Newtonian order (3PN). Using a Dixon-type multipolar formalism for…
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…
We consider $\mathcal{N=1}$ superconformal field theories in three-dimensions possessing a conserved current multiplet $\mathcal{F}_{ (\alpha_{1} \alpha_{2} \alpha_{3} \alpha_{4}) }$ which we refer to as the superspin-2 current multiplet.…
We theoretically study the Hilbert space structure of two neighbouring P donor electrons in silicon-based quantum computer architectures. To use electron spins as qubits, a crucial condition is the isolation of the electron spins from their…
Within the framework of natural orbital functional theory, having a convenient representation of the occupation numbers and orbitals becomes critical for the computational performance of the calculations. Recognizing this, we propose an…
This work is a sequel to our work "The Spin Density Matrix I: General Theory and Exact Master Equations" (eprint arXiv:0708.0644 [cond-mat]). Here we compare pure- and pseudo-spin dynamics using as an example a system of two quantum dots, a…
It is well-known that not only the orbital ordering but also the choice of the orbitals themselves as the basis may significantly influence the computational efficiency of density-matrix renormalization group (DMRG) calculations. In this…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…
The reliability of the recently proposed natural orbital functional supplemented with second-order M{\o}ller-Plesset calculations, (NOF-MP2), has been assessed for the mechanistic studies of elementary reactions of transition metal…
We use quantum optimal control theory algorithms to design external electric fields that drive the coupled spin and orbital dynamics of an electron in a double quantum dot, subject to the spin-orbit interaction and Zeeman magnetic fields.…
One of the major computational bottlenecks in one-body reduced density matrix (1RDM) functional theory is the evaluation of approximate 1RDM functionals and their derivatives. The reason is that more advanced approximate functionals are…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…
Reduced-density-matrix-functional theory is applied to open-shell systems. We introduce a spin-restricted formulation by appropriately expressing approximate correlation-energy functionals in terms of spin-dependent occupation numbers and…
A general formula for the orbital magnetic moment of interacting electrons in solids is derived using the many-electron Green function method. The formula factorizes into two parts, a part that contains the information about the…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
This work assesses the performance of the recently proposed global natural orbital functional (GNOF) against the charge delocalization error. GNOF provides a good balance between static and dynamic electronic correlation leading to accurate…
We derive a second-order perturbation formula for an electronic system subject to spin-orbit interactions (SOI). The energy correction originates in the spin-conserving and the spin-flip transitions. The former are represented by the…
We present a theory of magnetotransport through an electronic orbital, where the electron spin interacts with a (sufficiently) large external spin via an exchange interaction. Using a semiclassical approximation, we derive a set of…
Orbital-free density functional theory (OFDFT) offers a challenging way of electronic-structure calculations scaled as $\mathcal{O}(N)$ computation for system size $N$. We here develop a scheme of the OFDFT calculations based on the…
The ground states of artificial molecules made of two vertically coupled quantum rings are studied within the spin density functional theory for systems containing up to 13 electrons. Quantum tunneling effects on the electronic structure of…