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Many experimentally relevant systems are quasi-one-dimensional, consisting of nearly decoupled chains. In these systems, there is a natural separation of scales between the strong intra-chain interactions and the weak interchain coupling.…
We study the thermodynamic properties induced by non-reciprocal interactions between stochastic degrees of freedom in time- and space-continuous systems. We show that, under fairly general conditions, non-reciprocal coupling alone implies a…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
We investigate thermodynamic properties and instability conditions in intermediate energy heavy ion reactions. We define locally thermodynamic variables, i.e. density, pressure and temperature, directly from the phase space distribution of…
The reaction dynamics of O(3P) + O2(3Sigma_g-) collisions in the O3(1A') electronic ground state is characterized on a high-level MRCI+Q/aug-cc-pVQZ potential energy surface represented as a reproducing kernel. For the atom exchange…
Full $NVT$ quantum statistics of the H$_3^+$ ion is simulated at low densities using the path integral Monte Carlo approach. For the first time, the molecular total energy, partition function, free energy, entropy and heat capacity are…
Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…
We present computer simulations of a simple bead-spring model for polymer melts with intramolecular barriers. By systematically tuning the strength of the barriers, we investigate their role on the glass transition. Dynamic observables are…
Ultracold atoms provide clues to an important many-body problem regarding the dependence of Bose-Einstein condensation (BEC) transition temperature $T_c$ on interactions. However, cold atoms are trapped in harmonic potentials and…
We use supercomputer simulations to show that inter-atomic interactions can strongly affect the phase evolution of Bose-Einstein condensates that are diffracted from atom chips, thereby explaining recent experiments. Interactions broaden…
We have shown that the critical temperature of a Bose-Einstein condensate to a normal phase transition of noninteracting bosons in cubic optical lattices has a linear dependence on the filling factor, especially at large densities. The…
The numerical solutions of nonlocal and local Boltzmann kinetic equations for the simulation of peripheral and central heavy ion reactions are compared. The experimental finding of enhancement of mid-rapidity matter shows the necessity to…
Hybrid atom-ion systems are a rich and powerful platform for studying chemical reactions, as they feature both excellent control over the electronic state preparation and readout as well as a versatile tunability over the scattering energy,…
Quantum Monte Carlo simulations of a two-component Bose mixture of trapped dipolar atoms of identical masses and dipole moments, provide numerical evidence of de-mixing at low finite temperatures. De-mixing occurs as a consequence of…
As one of the most striking features of quantum mechanics, quantum correlations are at the heart of quantum information science. Detection of correlations usually requires access to all the correlated subsystems. However, in many realistic…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
We present a study on ion-atom-atom reaction A+A+B$^+$ in a wide range of systems and collision energies ranging from 100$~\mu$K to 10$^5~$K, analyzing the two possible products: molecules and molecular ions. The dynamics is performed via a…
In this work the non-additive entropy is examined. It appears in isolated particle systems composed of few components. Therefore, the mixing of isolated particle systems S=S1+S2 has been studied. Two cases are considered T1=T2 and T1\leqT2,…
We discuss theoretically ion-atom collisions at low energy and predict the possibility of formation of cold molecular ion by photoassociation. We present results on radiative homo- and hetero-nuclear atom-ion cold collisions that reveal…
We present a combined experimental and theoretical study of cold reactive collisions between laser-cooled Ca+ ions and Rb atoms in an ion-atom hybrid trap. We observe rich chemical dynamics which are interpreted in terms of non-adiabatic…