Constant-pressure nested sampling with atomistic dynamics
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The crystal structures of silver(I) sulphate, Ag2SO4, have been investigated as a function of temperature. A main feature is the phase transition from the low-temperature ordered phase, F ddd, to the high-temperature disordered phase, P63/mmc. In particula ...
We present a simple approach enabling analytical treatments of size effects in ferroelectric samples of complicated shapes for the cases where long-range depolarizing effects are not involved. The key element of the approach is the presentation of the ener ...
In this thesis, we proposed to study polymer-based thick-film resistors (TFRs) made of graphite particles dispersed in an epoxy matrix. Three main axes were investigated: formulation of the composites, characterization with the determination of electrical, ...
The study of the dynamical evolution of a system, e.g. a chemical reaction or a phase transition, has become nowadays a subject of growing scientific interest. The direct observation of the steps and the structural changes through which chemical reactions ...
The collective behavior of systems consisting of interacting dipoles is a subject of considerable studies. The anisotropic nature of such interactions opens an arena to explore fundamental questions in correlated electron physics, ranging from quantum enta ...
Recent progress in simulation methodologies and in computer power allow first-principles simulations of condensed systems with Born–Oppenheimer electronic energies obtained by quantum Monte Carlo methods. Computing free energies and therefore getting a qua ...
We study the phase behavior of polar active Brownian particles moving in two-spatial dimensions and interacting through volume exclusion and velocity alignment. We combine particle-based simulations of the microscopic model with a simple mean-field kinetic ...
Symmetry breaking across phase transitions often causes changes in selection rules and emergence of optical modes which can be detected via spectroscopic techniques or generated coherently in pump-probe experiments. In second-order or weakly first-order tr ...
We have developed an experiment for the investigation of neutral molecular collisions in the gas phase at temperatures as low as 100 mK. These low temperatures are obtained by merging two supersonic expansions, using an electric and a magnetic guide, and b ...
We study the phase diagram of an effective ion model of fully ionized hydrogen at ultra-high pressure. We assume that the protons interact with a screened Coulomb potential derived from a static linear response theory. This model accurately reproduces the ...