Related papers: High-precision molecular dynamics simulation of UO…
We present a model for the metal-insulator transition in 2D, observed in the recent years. Our starting point consists of two ingredients only, which are ubiquitous in the experiments: Coulomb interactions and weak disorder spin-orbit…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
Cesium based halide perovskites, such as CsPbI3 and CsSnI3, have emerged as exceptional candidates for next generation photovoltaic and optoelectronic technologies, but their practical application is limited by temperature dependent phase…
Directional couplers are a fundamental building block in integrated photonics, particularly in quantum applications and optimization-based design where precision is critical. Accurate functionality is crucial to ensure reliable operation…
Gallium oxide (Ga2O3) is a wide-bandgap semiconductor with promising applications in high-power and high-frequency electronics. However, its complex polymorphic nature poses substantial challenges for fundamental studies, particularly in…
Phase transitions and their associated crossovers are imprinted in the behavior of fluctuations. Motivated by recent experiments on ultracold atoms in optical lattices, we compute the thermodynamic density fluctuations $\delta N^2$ of the…
We introduce an ultrasoft core model of interpenetrating polycations and polyanions with continuous Gaussian charge distributions, to investigate polyelectrolyte aggregation in dilute and semi-dilute, salt-free solutions. The model is…
We study the photo-induced metallization process in niobium dioxide NbO$_2$. This compound undergoes the thermal insulator-to-metal transition at the remarkably high temperature of 1080 K. Our optical pump - terahertz probe measurements…
We perform molecular dynamics simulations driven by accurate Quantum Monte Carlo forces on dense liquid hydrogen. Recently it has been reported a complete atomization transition between a mixed-atomic liquid and a completely dissociated…
Boron phosphide (BP) is a (super)hard semiconductor constituted of light elements, which is promising for high demand applications at extreme conditions. The behavior of BP at high temperatures and pressures is of special interest but is…
In recent years, machine learning interatomic potentials (MLIPs) have attracted significant attention as a method that enables large-scale, long-time atomistic simulations while maintaining accuracy comparable to electronic structure…
A new method of computing multipolar exchange interaction in spin-orbit coupled systems is developed using multipolar tensor expansion of the density matrix in LDA+U electronic structure calculation. Within mean-field approximation,…
We have performed quantum molecular-dynamics simulations for methane under shock compressions up to 80 GPa. We obtain good agreement with available experimental data for the principal Hugoniot, derived from the equation of state. A…
For finite chemical potential effective models of QCD predict a first order phase transition. In favour for the search of such a phase transition in nature, we construct an equation of state for strange quark matter based on the MIT bag…
A Molecular Dynamics (MD) study of static and dynamic properties of molten and glassy germanium dioxide is presented. The interactions between the atoms are modelled by the classical pair potential proposed by Oeffner and Elliott (OE)…
We present a detailed account of the physics of Vanadium sesquioxide (${\rm V_2O_3}$), a benchmark system for studying correlation induced metal-insulator transition(s). Based on a detailed perusal of a wide range of experimental data, we…
Using two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, we derive the equation of state of magnesium in the regime of warm dense matter, with densities ranging…
This Perspective describes current computational efforts in the field of simulating photodynamics of transition metal complexes. We present the typical workflows and feature the strengths and limitations of the different contemporary…
A kinetic approach for the evolution of ultracold neutral plasmas including interionic correlations and the treatment of ionization/excitation and recombination/deexcitation by rate equations is described in detail. To assess the…
There is compelling evidence from inelastic-neutron-scattering and tunneling experiments that the heavy-fermion superconductor UPd$_2$Al$_3$ can be understood as a dual system consisting of magnetic excitons, arising from…