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We study the dynamics of non-adiabatic transitions in non-Hermitian multi-level parabolic models where the separations of the diabatic energies are quadratic function of time. The model Hamiltonian has been used to describe the…
The log-homotopy particle flow filter resolves the Bayesian update by transporting particles along a continuous trajectory in pseudo-time. However, the governing partial differential equation for the flow velocity is fundamentally…
Salmon's nearly geostrophic model for rotating shallow-water flow is derived in full spherical geometry. The model, which results upon constraining the velocity field to the height field in Hamilton's principle for rotating shallow-water…
Equilibrium phase transitions are associated with rearrangements of minima of a (Lagrangian) potential. Treatment of non-equilibrium systems requires doubling of degrees of freedom, which may be often interpreted as a transition from the…
It is well known that the number of particles should be scaled up to enable industrial scale simulation. The calculations are more computationally intensive when the motion of the surrounding fluid is considered. Besides the advances in…
We describe a lattice Boltzmann algorithm to simulate liquid crystal hydrodynamics. The equations of motion are written in terms of a tensor order parameter. This allows both the isotropic and the nematic phases to be considered. Backflow…
The aim of this paper is to calculate the time dependence of the mean position (and orientation) of a fluid particle when a fluid system at thermodynamic equilibrium is submitted to a mechanical action. The starting point of this novel…
We analyze the possible phase diagrams of a simple model for an associating liquid proposed previously. Our two-dimensional lattice model combines oreintati onal ice-like interactions and \"{}Van der Waals\"{} interactions which may be…
Many experimental techniques aim at determining the Hamiltonian of a given system. The Hamiltonian describes the system's evolution in the absence of dissipation, and is often central to control or interpret an experiment. Here, we…
Molecular dynamics simulations use statistical mechanics at the atomistic scale to enable both the elucidation of fundamental mechanisms and the engineering of matter for desired tasks. The behavior of molecular systems at the microscale is…
One of the most remarkable results of quantum mechanics is the fact that many-body quantum systems may exhibit phase transitions even at zero temperature. Quantum fluctuations, deeply rooted in Heisenberg's uncertainty principle, and not…
Simulations of nematic-isotropic transition of liquid crystals in two dimensions are performed using an O(2) vector model characterised by non linear nearest neighbour spin interaction governed by the fourth Legendre polynomial $P\_4$. The…
We present in this paper a computational approach based on molecular dynamics simulations and graph theory to characterize the structure of liquid water considering not only the local structural arrangement within the first (or second)…
We present an accurate equation of state for water based on a simple microscopic Hamiltonian, with only four parameters that are well-constrained by bulk experimental data. With one additional parameter for the range of interaction, this…
Much attention has been devoted to understanding the microscopic pathways of phase transition between two equilibrium condensed phases (such as liquids and solids). However, the microscopic pathways between non-equilibrium, non-diffusive…
Nonequilibrium statistical models of point vortex systems are constructed using an optimal closure method, and these models are employed to approximate the relaxation toward equilibrium of systems governed by the two-dimensional Euler…
The lattice Boltzmann method is adopted to solve the liquid-vapor phase change problems in this article. By modifying the collision term for the temperature evolution equation, a new thermal lattice Boltzmann model is constructed. As…
A simple fluid, described by point-like particles interacting via the Lennard-Jones potential, is considered under confinement in a slit geometry between two walls at distance Lz apart for densities inside the vapor-liquid coexistence…
The current work presents a novel COllaborative Open-source Lattice Boltzmann Method framework, so-called CooLBM. The computational framework is developed for the simulation of single and multi-component multi-phase problems, along with a…
We propose an ab-initio molecular dynamics method, capable to reduce dramatically the autocorrelation time required for the simulation of classical and quantum particles at finite temperature. The method is based on an efficient…