Related papers: First-principles simulation of spin diffusion in s…
The present contribution does not aim at replacing the huge and often excellent literature on DFT for atomic nuclei, but tries to provide an updated introduction to this topic. The goal would be, ideally, to help a fresh M.Sc. or Ph.D.…
We investigate analytically and numerically the Multiple Quantum (MQ) NMR dynamics in systems of nuclear spins 1/2 coupled by the dipole-dipole interactions in the case of the dipolar ordered initial state. We suggest two different methods…
We study the spin-crossover molecule Fe(phen)$_2$(NCS)$_2$ using density functional theory (DFT) plus dynamical mean-field theory, which allows access to observables not attainable with traditional quantum chemical or electronic structure…
Entanglement can improve the measurement precision of quantum sensors beyond the shot noise limit. Neutral atoms, the basis of some of the most precise and accurate optical clocks and interferometers, do not naturally exhibit all-to-all…
The one-dimensional half-filled Hubbard model is considered at zero temperature within the cellular dynamical mean-field theory (CDMFT). By the computation of the spectral gap and the energy density with various cluster and bath sizes we…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…
It is well known that cellular dynamical mean-field theory (CDMFT) leads to the artificial breaking of translation invariance. In spite of this, it is one of the most successful methods to treat strongly correlated electrons systems. Here,…
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…
Transition metal oxide heterostructures often, but by far not always, exhibit strong electronic correlations. State-of-the-art calculations account for these by dynamical mean field theory (DMFT). We discuss the physical situations in which…
Spin-density-functional theory (SDFT) is the most widely implemented and applied formulation of density-functional theory. However, it is still finding novel applications, and occasionally encounters unexpected problems. In this paper we…
Relativistic self-consistent mean-field (SCMF) models naturally account for the coupling of the nucleon spin to its orbital motion, whereas non-relativistic SCMF methods necessitate a phenomenological ansatz for the effective spin-orbit…
NMR spin-spin relaxation in solids in strong magnetic fields is normally described only with the help of the secular part of the full spin-spin interaction Hamiltonian. This approximation is associated with the averaging of the spin-spin…
From general arguments, that are valid for spin models with sufficiently short-range interactions, we derive strong constraints on the excitation spectrum across a continuous phase transition at zero temperature between a magnetic and a…
We propose a model for spectral diffusion of localized spins in semiconductors due to the dipolar fluctuations of lattice nuclear spins. Each nuclear spin flip-flop is assumed to be independent, the rate for this process being calculated by…
We study the coherent off-equilibrium spin mixing inside an atomic condensate. Using mean field theory and adopting the single spatial mode approximation (SMA), the condensate spin dynamics is found to be well described by that of a…
Efficient numerical methods are required for the design of optimised devices. In magnonics, the primary computational tool is micromagnetic simulations, which solve the Landau-Lifshitz equation discretised in time and space. However, their…
Our understanding of collective spin fluctuation in materials relies largely on Heisenberg-type spin Hamiltonians. Implicit in these spin models is the atomic moment picture that in transverse spin dynamics the magnetization around an atom…
The theoretical understanding of plasmon behavior is crucial for an accurate interpretation of inelastic scattering diagnostics in many experiments. We highlight the utility of linear-response time-dependent density functional theory…
Interacting spin systems in solids underpin a wide range of quantum technologies, from quantum sensors and single-photon sources to spin-defect-based quantum registers and processors. We develop a quantum-computer-aided framework for…