Related papers: Natural orbital functional for multiplets

The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…

Magnetically coupling a nano-mechanical resonator to a double quantum dot confining two electrons can enable the manipulation of a single electron spin and the readout of the resonator's natural frequency. When the Larmor frequency matches…

We analyze the low-energy spectrum of a two-electron double quantum dot under a potential bias in the presence of an external magnetic field. We focus on the regime of spin blockade, taking into account the spin orbit interaction and…

We propose a robust and highly efficient NMR technique to create singlet spin order from longitudinal spin magnetization in coupled spin-1/2 pairs and to perform backward conversion (singlet order)$\to$magnetization. In this method we…

We present an approach to renormalized second-order Green's function perturbation theory (GF2) which avoids all dependency on continuous variables, grids or explicit Green's functions, and is instead formulated entirely in terms of static…

A theory of spin manipulation of quasi-two-dimensional (2D) electrons by a time-dependent gate voltage applied to a quantum well is developed. The Dresselhaus and Rashba spin-orbit coupling mechanisms are shown to be rather efficient for…

We show that the low lying spin states of two electrons in a semiconductor quantum dot can be strongly mixed by electron-electron asymmetric exchange. This mixing is generated by the coupling of electron spin to its orbital motion and to…

We introduce multiplexed atom-cavity quantum electrodynamics with an atomic ensemble coupled to a single optical cavity mode. Multiple Raman dressing beams establish cavity-coupled spin-wave excitations with distinctive spatial profiles.…

We calculate the dynamical spin-spin correlation functions of a Kondo dot coupled to two noninteracting leads held at different chemical potentials. To this end we generalize a recently developed real-time renormalization group method in…

Complete active space self-consistent field (CASSCF) computations can be realized at polynomial cost via the variational optimization of the active-space two-electron reduced-density matrix (2-RDM). Like conventional approaches to CASSCF,…

This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…

Novel phases of two dimensional electron systems resulting from new surface or interface modified electronic structures have generated significant interest in material science. We utilize photoemission spectroscopy to show that the…

Due to their small size and unique properties, single-molecule electronics have long seen research interest from experimentalists and theoreticians alike. From a theoretical standpoint, modeling these systems using electronic structure…

Time reversal and spin flip are discrete symmetry operations of substantial import to quantum information and quantum computation. Spin flip arises in the context of separability, quantification of entanglement and the construction of…

We provide a route to generate nematic order in a spin-1/2 system. Unlike the well-known magnon-binding mechanism, our spin nematics requires neigher the frustration effect nor a spin polarization in a high field or in the vicinity of a…

Multi-configurational approaches yield universal wave function parameterizations that can qualitatively well describe electronic structures along reaction pathways. For quantitative results, multi-reference perturbation theory is required…

Orbital entropies, pair entropies, and mutual information have become popular tools for analysis of strongly correlated wave functions. They can quantitatively measure how strongly an orbital participates in the electron correlation and…

The multiple quantum (MQ) NMR dynamics in the system of equivalent spins with the dipolar ordered initial state is considered. The high symmetry of the MQ Hamiltonian is used in order to develop the analytical and numerical methods for an…

We present two efficient and intruder-free methods for treating dynamic correlation on top of general multi-configuration reference wave functions---including such as obtained by the density matrix renormalization group (DMRG) with large…

For future quantum technologies the combination of a long quantum state lifetime and an efficient interface with external optical excitation are required. In solids, the former is for example achieved by individual spins, while the latter…