Related papers: Numerical Simulations of Free Radical Reactions
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for application in hypersonic model calculations is discussed. For this, potential energy surfaces for ground and electronically excited state…
We study nonclassical effects in the dynamics of an open quantum system. The model involves a harmonic oscillator coupled to a reservoir of non-interacting harmonic oscillators. Different system-bath interaction schemes as well as reservoir…
A hybrid mesoscopic multi-particle collision model is used to study diffusion-influenced reaction kinetics. The mesoscopic particle dynamics conserves mass, momentum and energy so that hydrodynamic effects are fully taken into account.…
We describe compressible two-phase flows by a single-velocity six-equation flow model, which is composed of the phasic mass and total energy equations, one volume fraction equation, and the mixture momentum equation. The model contains…
Active matter comprised of many self-driven units can exhibit emergent collective behaviors such as pattern formation and phase separation in both biologica and synthetic systems. While these behaviors are increasingly well understood for…
This paper is devoted to the description of the evolution of states of quantum many-particle systems within the framework of a one-particle density operator, which enables to construct the kinetic equations in scaling limits in the presence…
In quantum information processing, quantum cavities play an important role by providing the mechanisms to transfer information between atom qubits and photon qubits, or to couple single atoms with the optical modes of the cavity field. We…
Active matter denotes a system of particles immersed in an external environment, from which the particles extract energy continuously in order to perform directed motion. Extending the paradigm of active matter to a quantum framework…
Some of the oldest and most important applications of thermodynamics are operations of refrigeration as well as production of useful energy. Part of the efforts to understand and develop thermodynamics in the quantum regime have been…
Due to the exponential growth of the state space of coupled quantum systems it is not possible, in general, to numerically store the state of a very large number of quantum systems within a classical computer. We demonstrate a method for…
Simulating the dynamics of non-equilibrium matter under extreme conditions lies beyond the capabilities of classical computation alone. Remarkable advances in quantum information science and technology are profoundly changing how we…
The hydrodynamic formulation of quantum mechanics is used to elucidate the mechanism for decoherence, the suppression of interference effects in a system evolving from an initial coherent superposition. Analysis of time-dependent trajectory…
In recent years, the modeling interest has increased significantly from the molecular level to the atomic and quantum scale. The field of computational chemistry plays a significant role in designing computational models for the operation…
Simulations of stochastic processes play an important role in the quantitative sciences, enabling the characterisation of complex systems. Recent work has established a quantum advantage in stochastic simulation, leading to quantum devices…
Identifying and extracting the past information relevant to the future behaviour of stochastic processes is a central task in the quantitative sciences. Quantum models offer a promising approach to this, allowing for accurate simulation of…
We propose a new representation for several quantum master equations in so-called quasithermodynamic form. This representation (when it exists) let one to write down dynamical equations both for diagonal and non-diagonal elements of density…
While experimental advancements continue to expand the capabilities to control and probe non-equilibrium quantum matter at an unprecedented level, the numerical simulation of the dynamics of correlated quantum systems remains a pivotal…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…
The many-body physics at quantum phase transitions shows a subtle interplay between quantum and thermal fluctuations, emerging in the low-temperature limit. In this review, we first give a pedagogical introduction to the equilibrium…
A nonequilibrium statistical operator method is developed for ensembles of particles obeying non-Hamiltonian equations of motion in classical phase space. The main consequences of non-zero compressibility of phase space are examined in…