Related papers: OstravaJ: a tool for calculating magnetic exchange…
The computation of free energy differences through an exponential weighting of out of equilibrium paths (known as the Jarzynski equality) is often used for transitions between states described by an external parameter $\lambda$ in the…
Layered "mosaic" metal-halide perovskite materials display a wide-variety of microstructures that span the order-disorder spectrum and can be tuned via the composition of their constituent B-site octahedral species. Such materials are…
Magnetism in strongly correlated honeycomb systems with $d^5$ electronic configuration has garnered significant attention due to its potential to realize the Kitaev spin liquid state, characterized by exotic properties. However, real…
Density-functional studies of the electronic structures and exchange interaction parameters have been performed for a series of ferromagnetic full Heusler alloys of general formula Co$_2$MnZ (Z = Ga, Si, Ge, Sn), Rh$_2$MnZ (Z = Ge, Sn, Pb),…
Ambipolar diffusion is a physical mechanism related to the drift between charged and neutral particles in a partially ionized plasma that is key in many different astrophysical systems. However, understanding its effects is challenging due…
The current work presents a natural orbital functional (NOF) for electronic systems with any spin value independent of the external potential being considered, that is, a global NOF (GNOF). It is based on a new two-index reconstruction of…
A new density functional theory (DFT) exchange-correlation functional for the exploration of reaction mechanisms is proposed. This new functional, denoted BMK (Boese-Martin for Kinetics), has an accuracy in the 2 kcal/mol range for…
A new formulation of the stochastic potential switching algorithm is presented. This reformulation naturally leads us to a generalized Fourtuin-Kasteleyn representation of the partition function Z. A formula for internal energy E and that…
Using the framework of stochastic thermodynamics, we present an experimental study of a doublet of magnetic colloidal particles which is manipulated by a time-dependent magnetic field. Due to hydrodynamic interactions, each bead experiences…
The large interest in chiral magnetic structures for realization of nanoscale magnetic storage or logic devices has necessitated methods which can quantify magnetic interactions at the atomic scale. To overcome the limitations of the…
The Tamm-Dancoff Approximation (TDA) offers a computationally efficient alternative to full linear-response Time-Dependent Density Functional Theory (TDDFT) for calculating electronic excited states, particularly in large molecular systems.…
Fidimag is an open-source scientific code for the study of magnetic materials at the nano- or micro-scale using either atomistic or finite difference micromagnetic simulations, which are based on solving the Landau-Lifshitz-Gilbert…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
We apply the thermal (imaginary time) perturbative expansion to the relevant effective field theory to compute characteristics of the phase transition to the ordered state which can occur at low temperatures in the gas of (nonrelativistic)…
Rydberg atoms and beams of ultracold polar molecules have become highly useful experimental tools in recent years. There is therefore a need for accessible calculations of interaction potentials between such particles and nearby surfaces…
We present an accurate ab initio method of calculating transition energies and isotope shifts in the 3d-transition metals. It extends previous work that combines the configuration-interaction calculation with many-body perturbation theory…
The magnetic properties of NiTa$_2$O$_6$ were investigated by magnetic susceptibility, specific heat, electron paramagnetic resonance, neutron powder diffraction and pulse field magnetization measurements. Accompanying \textit{ab initio}…
The current efforts to find the materials hosting Kitaev model physics have been focused on Mott insulators of d^5 pseudospin-1/2 ions Ir^{4+} and Ru^{3+} with t_{2g}^5(S=1/2, L=1) electronic configuration. Here we propose that the Kitaev…
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…
Calculations of stable and metastable magnetic states as well as minimum energy paths for transitions between states are carried out using a noncollinear extension of the multiple-impurity Alexander-Anderson model and a magnetic force…