Related papers: Atomistic Relaxation Process in a Ni3Al Ordered Ph…
Nuclear spin-lattice relaxation in one-dimensional Heisenberg ferrimagnets is studied by means of a modified spin-wave theory. We consider the second-order process, where a nuclear spin flip induces virtual spin waves which are then…
We introduce mapping-variable ring polymer molecular dynamics (MV-RPMD), a model dynamics for the direct simulation of multi-electron processes. An extension of the RPMD idea, this method is based on an exact, imaginary time path-integral…
The nuclear-matter liquid-gas phase transition induces instabilities against finite-size density fluctuations. This has implications for both heavy-ion-collision and compact-star physics. In this paper, we study the clusterization…
We consider paths of a one-dimensional simple random walk conditioned to come back to the origin after L steps (L an even integer). In the 'pinning model' each path \eta has a weight \lambda^{N(\eta)}, where \lambda>0 and N(\eta) is the…
Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
To locate the position and characterize the dynamics of a vacancy in a crystal, we propose to represent it by the ground state density of a quantum probe quasi-particle for the Hamiltonian associated to the potential energy field generated…
The Alternating Direction Method of Multipliers (ADMM) has gained significant attention across a broad spectrum of machine learning applications. Incorporating the over-relaxation technique shows potential for enhancing the convergence rate…
We study analytically the relaxation eigenmodes of a simple Monte Carlo algorithm, corresponding to a particle in a box which moves by uniform random jumps. Moves outside of the box are rejected. At long times, the system approaches the…
The Kondo and Periodic Anderson Model (PAM) are known to provide a microscopic picture of many of the fundamental properties of heavy fermion materials and, more generally, a variety of strong correlation phenomena in $4f$ and $5f$ systems.…
In this work, the relaxation process of the spin-3/2 Blume-Capel model with quenched random crystal field on a two dimensional square lattice has been investigated by a method which combines the statistical equilibrium theory and the…
The problem of orbital relaxation in computational core-hole spectroscopies, including x-ray absorption and x-ray photoionization, has long plagued linear response approaches, including equation-of-motion coupled cluster with singles and…
In this study, a machine learning-based technique is developed to reduce the computational cost required to explore large design spaces of substitutional alloys. The first advancement is based on a neural network approach to predict the…
The Alchemical Transfer Method (ATM) for the calculation of standard binding free energies of non-covalent molecular complexes is presented. The method is based on a coordinate displacement perturbation of the ligand between the receptor…
We present a general formalism to make the Replica-Symmetric and Replica-Symmetry-Breaking ansatz in the context of Kikuchi's Cluster Variational Method (CVM). Using replicas and the message-passing formulation of CVM we obtain a…
Calculation of energy of migration for number of molecular crystals consisting of centrosymmetrical and non-centrosymmetrical molecules was carried out by using a method of atom-atom potentials. It is shown, that the potential barrier is…
Polymorphic solids of the same chemical composition can have different atomic structures; in each polymorph atoms vibrate around a local potential energy minimum (LPEM). If transformations to other structures have sufficiently high enthalpy…
We derive a simple system of equations to describe the magnetization relaxation of a molecular spin in weak interaction with a thermal bath for the whole temperature domain. Using this for the intermediate temperature domain where the…
A novel embedded atom method (EAM) potential for the Xi-phases of Al-Pd-Mn has been determined with the force-matching method. Different combinations of analytic functions were tested for the pair and transfer part. The best results are…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…