Related papers: OstravaJ: a tool for calculating magnetic exchange…
Stochastic methods are ubiquitous to a variety of fields, ranging from Physics to Economy and Mathematics. In many cases, in the investigation of natural processes, stochasticity arises every time one considers the dynamics of a system in…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
We introduce a simplified method to model the interatomic interactions of high entropy alloys based on a lookup table of cluster energies. These interactions are employed in replica exchange Monte Carlo simulations with histogram analysis…
The dominant majority of the hundreds of available spin-crossover compounds, including the technologically most promising ones, are based on the Earth-abundant metal iron, making these switches particularly appealing in terms of sustainable…
Magnetic topological insulators and semi-metals have a variety of properties that make them attractive for applications including spintronics and quantum computation, but very few high-quality candidate materials are known. In this work, we…
We propose a new algorithm for non-equilibrium molecular dynamics simulations of thermal gradients. The algorithm is an extension of the heat exchange algorithm developed by Hafskjold and co-workers [Mol. Phys. 80, 1389 (1993); Mol. Phys.…
For interacting electrons in solids, Heisenberg's equation is used to calculate the distribution in energy of transitions induced by adding an electron to an atomic-like spin orbital. This is the projected density of transitions which…
The MechElastic Python package evaluates the mechanical and elastic properties of bulk and 2D materials using the elastic coefficient matrix ($C_{ij}$) obtained from any ab-initio density-functional theory (DFT) code. The current version of…
We present an efficient Monte-Carlo method for long-range interacting systems to calculate free energy as a function of an order parameter. In this method, a variant of the Wang-Landau method regarding the order parameter is combined with…
We introduce and test a new and highly efficient method for treating the thermal and radiative effects influencing the energy equation in SPH simulations of star formation. The method uses the density, temperature and gravitational…
We have calculated Heisenberg exchange parameters for bcc-Fe, fcc-Co, and fcc-Ni using the scalar-relativistic spin-polarized Green function technique within the tight-binding linear muffin-tin orbital method and by employing the magnetic…
We propose a novel representation of crystalline materials named orbital-field matrix (OFM) based on the distribution of valence shell electrons. We demonstrate that this new representation can be highly useful in mining material data. Our…
Optically detected magnetic resonance (ODMR) is an efficient and reliable method that enables initialization and readout of spin states through spin-photon interface. In general, high quantum efficiency and large spin-dependent…
Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
Strontium titanate (SrTiO$_3$) two-dimensional electron gases (2DEGs) have broken spatial inversion symmetry and possess a finite Rashba spin-orbit coupling. This enables the interconversion of charge and spin currents through the direct…
Analytical expressions for the exchange interaction between $J$-multiplets of interacting metallic centers are derived on the basis of a complete electronic model. A common belief that this interaction can be approximated by an isotropic…
The Hamaker constants, which are coefficients providing quantitative information on intermolecular forces, were calculated for a number of different materials according to the Lifshitz theory via simple DFT calculations without any…
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in quantum chemical transcorrelated (TC) approaches, which…
STGF is a community code employed for outer-region R-matrix calculations, describing electron-impact collisional processes. It is widely recognised that the original version of STGF was written by M. J. Seaton in 1983, but through constant…
The microscopic origin of friction is an important topic in science and technology. To date, noteworthy aspects of it remain unsolved. In an effort to shed some light on the possible mechanisms that could give rise to the macroscopic…