Related papers: Pressure and stress tensor of complex anharmonic c…
The aim of this paper is to analyze a mixed formulation for the two dimensional Stokes eigenvalue problem where the unknowns are the stress and the velocity, whereas the pressure can be recovered with a simple postprocess of the stress. The…
Motivated by recent experiments we study the influence of thermal noise on the phase slips in toroidal Bose-Einstein condensates with a rotating weak link. We derive a generalized Arrhenius-like expression for the rate of stochastic phase…
In our paper [1], we proposed an original approach to the incorporation of stochastic thermodynamics into quantum theory. It is based on the concept of consistent inclusion of the holistic stochastic environmental influence modeled by…
We have developed and implemented a self-consistent density functional method using standard norm-conserving pseudopotentials and a flexible, numerical LCAO basis set, which includes multiple-zeta and polarization orbitals. Exchange and…
We have developed a simple method to solve anharmonic oscillators equations. The idea of our method is mainly based on the partitioning of the potential curve into (n+1) small intervals, solving the Schr\"odinger equation in each…
In computational engineering, ensuring the integrity and safety of structures in fields such as aerospace and civil engineering relies on accurate stress prediction. However, analytical methods are limited to simple test cases, and…
We analyse the performance of twelve different implementations of Smoothed Particle Hydrodynamics (SPH) using seven tests designed to isolate key hydrodynamic elements of cosmological simulations which are known to cause the SPH algorithm…
The energy-spectrum of two point-like particles interacting in a 3-D isotropic Harmonic Oscillator (H.O.) trap is related to the free scattering phase-shifts $\delta$ of the particles by a formula first published by Busch et al. It is here…
As the first component of SPARC (Simulation Package for Ab-initio Real-space Calculations), we present an accurate and efficient finite-difference formulation and parallel implementation of Density Functional Theory (DFT) for isolated…
We suggest a novel discretisation of the momentum equation for Smoothed Particle Hydrodynamics (SPH) and show that it significantly improves the accuracy of the obtained solutions. Our new formulation which we refer to as relative pressure…
A recently proposed method for computer simulations in the isothermal-isobaric (NPT) ensemble, based on Langevin-type equations of motion for the particle coordinates and the ``piston'' degree of freedom, is re-derived by straightforward…
We generalize a previously established ab initio approach-originally developed for hexagonal close-packed (hcp) metals-to accommodate solids with both internal and external degrees of freedom. This extension enables the thermodynamic and…
We consider a one-dimensional harmonic crystal with conservative noise, in contact with two stochastic Langevin heat baths at different temperatures. The noise term consists of collisions between neighbouring oscillators that exchange their…
First-principles prediction of lattice thermal conductivity $\kappa_L$ of strongly anharmonic crystals is a long-standing challenge in solid state physics. Making use of recent advances in information science, we propose a systematic and…
We study the small-mass limit, also known as the Smoluchowski-Kramers diffusion approximation (see \cite{kra} and \cite{smolu}), for a system of stochastic damped wave equations, whose solution is constrained to live in the unitary sphere…
In this paper we develop and test a fully conservative SPH scheme based on a tensor formulation that can be applied to simulate astrophysical systems. In the proposed scheme, derivatives are calculated from an integral expression that leads…
We review the stochastic Gross-Pitaevskii approach for non-equilibrium finite temperature Bose gases, focussing on the formulation of Stoof; this method provides a unified description of condensed and thermal atoms, and can thus describe…
We study the hydrodynamic limit for the isothermal dynamics of an anharmonic chain under hyperbolic space-time scaling under varying tension. The temperature is kept constant by a contact with a heat bath, realised via a stochastic…
We test and improve the numerical schemes in our smoothed particle hydrodynamics (SPH) code for cosmological simulations, including the pressure-entropy formulation (PESPH), a time-dependent artificial viscosity, a refined timestep…
We present first-principles calculations of metallic atomic hydrogen in the 400-600 GPa pressure range in a tetragonal structure with space group $I4_1/amd$, which is predicted to be its first atomic phase. Our calculations show a band…