Related papers: Complex fluid models of mixed quantum-classical dy…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…
A new approximate solution to the quantum-classical Liouville equation is derived starting from the formal solution of this equation in forward-backward form. The time evolution of a mixed quantum-classical system described by this equation…
A multiscale theory of interacting continuum mechanics and thermodynamics of mixtures of fluids, electrodynamics, polarization and magnetization is proposed. The mechanical (reversible) part of the theory is constructed in a purely…
We present a general approach to the classical dynamical systems simulation. This approach is based on classical systems extension to quantum states. The proposed theory can be applied to analysis of multiple (including non-Hamiltonian)…
We report the quantum computing of reacting flows by simulating the Hamiltonian dynamics. The scalar transport equation for reacting flows is transformed into a Hamiltonian system, mapping the dissipative and non-Hermitian problem in…
We propose mixed quantum-classical equations of motion that unify electronic coherence and phase evolution simultaneously within the exact factorization framework. Our derivation shows that incorporating the second-order electron-nuclear…
We present a new approach to calculate real-time quantum dynamics in complex systems. The formalism is based on the partitioning of a system's environment into "core" and "reservoir" modes, with the former to be treated quantum mechanically…
Over the past decade the study of fluidic droplets bouncing and skipping (or ``walking'') on a vibrating fluid bath has gone from an interesting experiment to a vibrant research field. The field exhibits challenging fluids problems,…
A novel dielectric scheme is proposed for strongly coupled electron liquids that handles quantum mechanical effects beyond the random phase approximation level and treats electronic correlations within the integral equation theory of…
The increasing growth of data volume, and the consequent explosion in demand for computational power, are affecting scientific computing, as shown by the rise of extreme data scientific workflows. As the need for computing power increases,…
A formulation of quantum-classical hybrid dynamics is presented, which concerns the direct coupling of classical and quantum mechanical degrees of freedom. It is of interest for applications in quantum mechanical approximation schemes and…
We describe recent developments in the hybrid atomistic/continuum modelling of dense fluids. We discuss the general implementation of mass, momentum and energy transfers between a region described by molecular dynamics and the neighbouring…
We prove the existence of global in time, finite energy, weak solutions to a quantum magnetohydrodynamic system (QMHD) with large data, modeling a charged quantum fluid interacting with a self-generated electromagnetic field. The analysis…
Transition metal complexes for photochemical applications often feature a high density of electron-vibrational states characterized by nonadiabatic and spin-orbit couplings. Overall, the dynamics after photoexcitation is shaped by rapid…
We describe here a model for inelastic collisions for electronic excitation and deexcitation processes in a general, multifluid plasma. The model is derived from kinetic theory, and applicable to any mixture and mass ratio. The principle of…
It has recently been shown that relativistic quantum theory leads to a local interpretation of quantum mechanics wherein the universal wavefunction in configuration space is entirely replaced with an ensemble of local fluid equations in…
We develop a general kinetic theory framework to describe the hydrodynamics of strongly interacting, nonequilibrium quantum systems in which integrability is weakly broken, leaving a few residual conserved quantities. This framework is…
Very recently [Phys. Rev. E 82, 021921 (2010)] a simple mechanism was presented by which a molecule subjected to forced oscillations, out of thermal equilibrium, can maintain quantum entanglement between two of its quantum degrees of…
Multiphase systems are ubiquitous in engineering, biology, and materials science, where understanding their complex interactions and rheological behavior is crucial for advancing applications ranging from emulsion stability to cellular…
Molecular dynamics simulations are indispensable for exploring the behavior of atoms and molecules. Grounded in quantum mechanical principles, quantum molecular dynamics provides high predictive power but its computational cost is dominated…