Related papers: NMR chemical shielding for solid-state systems usi…
In recent years, solid-state spin systems have emerged as promising candidates for quantum information processing (QIP). Prominent examples are the Nitrogen-Vacancy (NV) center in diamond, phosphorous dopants in silicon (Si:P), rare-earth…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…
We have investigated the electronic structure of rare-earth tetraborides, $\textrm{RB}_{4}$, using first-principle electronic structure methods (DFT) implemented in Quantum Espresso (QE). In this article we have studied heather-to neglected…
In this study, the performance of the doubles-corrected higher random-phase approximation (HRPA(D)) has been investigated in calculations of NMR spin-spin coupling constants (SSCCs) for 58 molecules with the experimental values used as the…
Optical nuclear electric resonance (ONER), a recently proposed protocol for nuclear spin manipulation in atomic systems via short laser pulses with MHz repetition rate, exploits the coupling between the nuclear quadrupole moment of a…
We present a method which allows for the extraction of physical quantities directly from zero- to ultralow-field nuclear magnetic resonance (ZULF NMR) data. A numerical density matrix evolution is used to simulate ZULF NMR spectra of…
Sr$_{3}$ZnIrO$_{6}$ is an effective spin one-half Mott insulating iridate belonging to a family of magnets which includes a number of quasi-one dimensional systems as well as materials exhibiting three dimensional order. Here we present the…
It has been recently shown that in quantum systems, the complex time evolution typical of many-bodied coupled networks can be transformed into a simple, relaxation-like dynamics, by relying on periodic dephasings of the off-diagonal density…
Structure determination by chemical-shift-driven NMR crystallography relies on comparing chemical shieldings measured in solid-state NMR experiments with simulations. However, computational cost limits the accuracy of shielding predictions,…
Nuclear magnetic resonance (NMR) is a powerful tool for applications ranging from chemical analysis to quantum information processing. Achieving optical initialization and detection of molecular nuclear spins promises new opportunities -…
A family of double-quantum excitation schemes is described for the solution nuclear magnetic resonance (NMR) of near-equivalent spin-1/2 pairs. These new methods exploit the spinor behaviour of 2-level systems, whose signature is the change…
A continuous, analog version of the Grover algorithm is realized using NMR. The system studied is 23Na in a liquid crystal medium. The presence of quadrupolar coupling makes the spin I=3/2 nucleus a 2-qubit system. Applying a specially…
A generally applicable approach for the calculation of relativistic one-electron properties with two-component wave functions is presented. The formalism is explicitly evaluated for the example of quasi-relativistic wavefunctions obtained…
We present the application of the SU($N$) ($N>2$) spin-wave theory to spin-orbital Mott insulators whose ground states exhibit magnetic orders. When taking both the spin and orbital degrees of freedom into account rather than projecting…
We study the effects of spin-orbit coupling (SOC) on the large-U Hubbard model on anisotropic triangular lattice at half-filling using the Schwinger-boson method. We find that the SOC will in general lead to a zero temperature condensation…
We demonstrate, based on low-temperature scanning tunneling microscopy (STM) and spectroscopy, a pronounced negative differential resistance (NDR) in spin-crossover (SCO) molecular devices, where a Fe$^{\text{II}}$ SCO molecule is deposited…
Full-shell hybrid nanowires (NWs), structures comprising a superconductor shell that encapsulates a semiconductor (SM) core, have attracted considerable attention in the search for Majorana zero modes (MZMs). However, the predicted Rashba…
We investigate theoretically the electronic structure and transport for a two-level quantum wire with Rashba spin-orbit coupling (SOC) under the irradiation of an external laser field at low temperatures. The photon-induced transitions…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
Ab initio QED calculations of the nuclear magnetic shielding constant in helium-like ions are presented. We combine the nonrelativistic QED approach based on an expansion in powers of the fine-structure constant $\alpha$ and the so-called…