Related papers: Towards a Predictive First-Principles Description …
Accurate description of deformed atomic nuclei by the orbital-free density functional theory has been a longstanding textbook challenge, due to the difficulty in accounting for the intricate quantum shell effects that are present in such…
We investigate the dissociation and ionization equilibria of deuterium fluid over a wide range of temperatures and densities. The partition functions for molecular and atomic species are evaluated, in a statistical-mechanically consistent…
First order phase transitions could play a major role in the early universe, providing important phenomenological consequences, such as the production of gravitational waves and the generation of baryon asymmetry. An important aspect that…
The knowledge of the nuclear symmetry energy of hot neutron-rich matter is important for understanding the dynamical evolution of massive stars and the supernova explosion mechanisms. In particular, the electron capture rate on nuclei…
Transport properties of dense liquid helium under the conditions of planet's core and cool atmosphere of white dwarfs have been investigated by using the improved centroid path-integral simulations combined with density functional theory.…
We present a first-principles formalism for studying dynamical heterogeneities in glass forming liquids. Based on the Non-Equilibrium Self-Consistent Generalized Langevin Equation theory, we were able to describe the time-dependent local…
Establishing the phase diagram of hydrogen is a major challenge for experimental and theoretical physics. Experiment alone cannot establish the atomic structure of solid hydrogen at high pressure, because hydrogen scatters X-rays only…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…
Accurately predicting the electronic energy deposition of ions in materials is an important challenge in both fundamental and applied research. While employing ab initio simulations to investigate electronic stopping of ions in matter holds…
The properties of the interface between solid and melt are key to solidification and melting, as the interfacial free energy introduces a kinetic barrier to phase transitions. This makes solidification happen below the melting temperature,…
The static and dynamical properties of heavy water have been studied at ambient conditions with extensive Car-Parrinello molecular-dynamics simulations in the canonical ensemble, with temperatures ranging between 325 K and 400 K.…
Realistic nucleon-nucleon interaction induce correlations to the nuclear many-body system which lead to a fragmentation of the single-particle strength over a wide range of energies and momenta. We address the question of how this…
Various deformations of the position-momentum algebras operators have been proposed. Their implications for single systems like the hydrogen atom or the harmonic oscillator have been addressed. In this paper we investigate the consequences…
Nuclear quantum effects play critical roles in a variety of molecular processes, especially in systems that contain hydrogen and other light nuclei, such as water. For water at ambient conditions, nuclear quantum effects are often…
The properties of hot dense helium at megabar pressures were studied with two first-principles computer simulation techniques, path integral Monte Carlo and density functional molecular dynamics. The simulations predicted that the…
The electronic properties and optical response of ice and water are intricately shaped by their molecular structure, including the quantum mechanical nature of hydrogen atoms. In spite of numerous studies appeared over decades, a…
We use the density functional method to examine the properties of the nonuniform (two-phase) fluid of two-level atoms, a part of which is excited. Basing on the analysis of the equation of state of a gas of two-level atoms, a part of which…
Due to remarkable advances in colloid synthesis techniques, systems of squares and cubes, once an academic abstraction for theorists and simulators, are nowadays an experimental reality. By means of a free minimization of the free-energy…
Predicting crystal nucleation is among the most significant long--standing challenges in condensed matter. In the system most studied (hard sphere colloids), the comparison between experiments performed using static light scattering and…
We present a machine learning algorithm for the prediction of molecule properties inspired by ideas from density functional theory. Using Gaussian-type orbital functions, we create surrogate electronic densities of the molecule from which…