Related papers: Ab initio approach for atomic relaxations in suppo…
We present a first-principles investigation of spin-phonon relaxation in a molecular crystal of Co(II) single-ion magnets. Our study combines electronic structure calculations with machine-learning force fields and unravels the nature of…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
We propose a probe based on nuclear relaxation and Knight shift measurements for the Kondo scenario for the "0.7 feature" in semiconductor quantum point contact (QPC) devices. We show that the presence of a bound electron in the QPC would…
Superparamagnetic colloids present interesting assembly dynamics and propulsion in time-varying magnetic fields due to their magnetic relaxation. However, little is known about the mechanisms governing this magnetic relaxation, which is…
We present the results obtained on the magnetisation relaxation properties of an XX quantum chain in a transverse magnetic field. We first consider an initial thermal kink-like state where half of the chain is initially thermalized at a…
In this study, molecular dynamics simulations were conducted to investigate the relaxation of the internal energy in nano-sized particles and its impact on the nucleation of atomic clusters. Quantum-mechanical potentials were utilized to…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
In this work we study the relaxation of the system of strongly correlated electrons, at charge neutrality, when the chemical potential undergoes a local change. This setup is a model for for the X-ray absorbtion edge study in the…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
Four discrete MnIII/MnII tetra-nuclear complexes with double-cuboidal core were synthesized. dc magnetic measurements show that both Mn2+ - Mn3+ and Mn3+ - Mn3+ magnetic interactions are ferromagnetic in three samples leading to an S = 9…
We explore the quantum dynamics of nuclear spin relaxation in cold collisions of $^1\Sigma^+$ molecules with structureless atoms in an external magnetic field. To this end, we develop a rigorous coupled-channel methodology, which accounts…
In this thesis, the ground state properties of nuclear matter, namely the energy per particle and the response to weak probes, are computed, studying the effects of three nucleon interactions. Both the variational approach, based on the…
Recently a generalization of the ``\textit{modern theory of orbital magnetization}'' to include non-local Hamiltonians (e.g. hybrid functionals of the generalized Kohn-Sham theory) was provided for magnetic response properties. Results…
We propose a new quantum Monte Carlo algorithm which realizes a relaxation intrinsic to the original quantum system. The Monte Carlo dynamics satisfies the dynamic scaling relation $\tau\sim \xi^z$ and is independent of the Trotter number.…
We derive and implement a new way of solving coupled cluster equations with lower computational scaling. Our method is based on decomposition of both amplitudes and two electron integrals, using a combination of tensor hypercontraction and…
We present analytical derivation of the closed-form expression for the dipole magnetic shielding constant of a Dirac one-electron atom being in an arbitrary discrete energy eigenstate. The external magnetic field, by which the atomic state…
The effective response depends sensitively on composite microstructure due to large fluctuations in the local electric field. For metallic clusters embedded in a dielectric host, the local field distributions are extremely inhomogeneous in…
The anomalous low energy behaviour observed in metals with strong electron correlation, such as in the heavy fermion materials, is believed to arise from the scattering of the itinerant electrons with low energy spin fluctuations. In…
An approach for explicit consideration of cluster effects in nuclear systems and accurate ab initio calculations of cluster characteristics of nuclei is devised. The essential block of the approach is a construction of a basis which…
Nano-plasmas produced, e.g. in clusters after short-pulse laser irradiation, can show collective excitations as derived from the time evolution of fluctuations in thermodynamic equilibrium. Molecular dynamical simulations are performed for…