Related papers: The particle-in-cell model for ab initio thermodyn…
In the process of analyzing the axiomatic principles underlying statistical physics, when modeling the most probable stationary macrostates of non-ergodic closed systems, a forecast was obtained about a possible limitation purview of the…
Deviations from randomicity in In(x)Ga(1-x) As semiconductor alloys induced by elastic effects are investigated within the Keating potential. Our model is based on Monte Carlo simulations on large (4096 atoms) supercells, performed with two…
Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…
We present results obtained from a set of cosmological hydrodynamic simulations of galaxy clusters, aimed at comparing predictions with observational data on the diversity between cool-core (CC) and non-cool-core (NCC) clusters. Our…
Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…
Understanding the electronic transport properties of iron under high temperatures and pressures is essential for constraining geophysical processes. The difficulty of reliably measuring these properties under Earth-core conditions calls for…
Analog In-Memory Compute (AIMC) can improve the energy efficiency of Deep Learning by orders of magnitude. Yet analog-domain device and circuit non-idealities -- within the analog ``Tiles'' performing Matrix-Vector Multiply (MVM) operations…
The high-pressure melting diagram of iron is a vital ingredient for the geodynamic modeling of planetary interiors. Nonetheless, available data for molten iron show an alarming discrepancy. Herein, we propose an efficient one-phase approach…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Firehose-like instabilities (FIs) are cited in multiple astrophysical applications. Of particular interest are the kinetic manifestations in weakly-collisional or even collisionless plasmas, where these instabilities are expected to…
The 2D3V Aspherical Particle-in-Cell (APIC) code is developed for modeling of interactions of non-spherical dust grains with plasmas. It simulates the motion of plasma electrons and ions in a self-consistent electric field of…
Modeling multi-scale collisionless magnetized processes constitutes an important numerical challenge. By treating electrons as a fluid and ions kinetically, the so-called hybrid Particle-In-Cell (PIC) codes represent a promising…
The dynamics of two initially unmagnetized relativistic counter-streaming homogeneous ion-electron plasma beams are simulated in two dimensions using the particle-in-cell (PIC) method. It is shown that current filaments, which form due to…
Using 2D particle-in-cell (PIC) plasma simulations we study electron acceleration by temperature anisotropy instabilities, assuming conditions typical of above-the-loop-top (ALT) sources in solar flares. We focus on the long-term effect of…
We develop the formalism for computing the oscillations of the specific heat and thermal transport under rotated magnetic field in multiband superconductors with anisotropic gap and apply it to iron-pnictides. We show that these…
The accurate description of non-ideal quantum many-body systems is of prime importance for a host of applications within physics, quantum chemistry, material science, and related disciplines. At finite temperatures, the gold standard is…
In this work, the controversy between the interpretations of recent measurements on dense aluminum plasma created with Linac coherent light sources (LCLS) X-ray free electron laser (FEL) and Orion laser has been addressed. In both kind of…
The Particle-In-Cell (PIC) and Monte Carlo Collisions (MCC) methods are workhorses of many numerical simulations of physical systems. Recently, it was pointed out that, while the two methods can be exactly - or nearly - energy-conserving…
We study the nonlinear elastic response of a two-dimensional material to a localized boundary force, with the particular goal of understanding the differences observed between isotropic granular materials and those with hexagonal…