Related papers: Ab initio approach for atomic relaxations in suppo…
The Korringa-Kohn-Rostoker Green (KKR) function method for non-collinear magnetic structures was applied on Mn and Cr ad-clusters deposited on the Ni(111) surface. By considering various dimers, trimers and tetramers, a large amount of…
Ab initio atomic relaxations often take large numbers of steps and long times to converge. An atomic relaxation method based on on-the-flight force learning and a corresponding new curved line minimization algorithm is presented to…
In a recent paper, J. Chem. Phys. 162, 214101 (2025), a novel approach for the rigidification of a molecular cluster was proposed, in which starting with an all-atom (AA) potential, a coarse-grained (CG) potential for the associated cluster…
We study the slow phase of thermally activated magnetic relaxation in finite two-dimensional ensembles of dipolar interacting ferromagnetic nanoparticles whose easy axes of magnetization are perpendicular to the distribution plane. We…
How do isolated quantum systems approach an equilibrium state? We experimentally and theoretically address this question for a prototypical spin system formed by ultracold atoms prepared in two Rydberg states with different orbital angular…
We incorporate explicit, non-perturbative treatment of spin-orbit coupling into ab initio auxiliary-field quantum Monte Carlo (AFQMC) calculations. The approach allows a general computational framework for molecular and bulk systems in…
Monte Carlo simulations are used to study the magnetic relaxation of a system of single domain particles with dipolar interactions modeled by a chain of Heisenberg classical spins. We show that the so-called $T\ln(t/\tau_0)$ method can be…
At temperatures below the magnetic anisotropy energy, monodomain magnetic systems (small particles, nanomagnetic devices, etc.) must relax quantum mechanically. This quantum relaxation must be mediated by the coupling to both nuclear spins…
We review recent experimental and theoretical progress in understanding the microscopic details of clustering in light nuclei. We discuss recent experimental results on $\alpha$-conjugate systems, molecular structures in neutron-rich…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
In this work we suggest a theoretical approach, that allows to study the effects of magnetocrystalline anisotropy (MCA) in metallic systems using the Green`s functions formalism. We demonstrate that employment of the reciprocal space…
We present an overview of the evolution of ab initio methods for few-nucleon systems with A \ge 4, tracing the progress made that today allows precision calculations for these systems. First a succinct description of the diverse approaches…
A model is constructed in which pair potentials are combined with the cluster expansion method in order to better describe the energetics of structurally relaxed substitutional alloys. The effect of structural relaxations away from the…
We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…
Magnetic nanostructures on non-magnetic or magnetic substrates have attracted strong attention due to the development of new experimental methods with atomic resolution. Motivated by this progress we have extended the full-potential…
Multiple relaxation times detected in the ac magnetic susceptibility of several single-molecule magnets have been always assigned to extrinsic factors, such as nonequivalent magnetic centers or effects of intermolecular interactions in the…
We present results from a new ab-initio method that uses the self-consistent Gorkov Green's function theory to address truly open-shell systems. The formalism has been recently worked out up to second order and is implemented here in nuclei…
Single-Molecule Magnets (SMMs) exhibit slow magnetic relaxation as a result of axial magnetic anisotropy inhibiting spin-phonon transitions. In order to establish a direct link between physical observables and the microscopic theory of…
Precise theoretical calculations of open-shell atomic systems are critical for extracting fundamental physics parameters from precision experiments. Here we present proof-of-principle calculations illustrating the effectiveness of the…
For the first time, magnetization of high-Tc samples with different crystalline structure and its isothermal relaxation is studied at very weak constant fields (H <= 0.1 Oe) for temperatures close to the critical ones. Essential influence…