Related papers: Simple quantitative tests to validate sampling fro…
Recently Quantum Computation has generated a lot of interest due to the discovery of a quantum algorithm which can factor large numbers in polynomial time. The usefulness of a quantum com puter is limited by the effect of errors. Simulation…
Recently, Dammak and coworkers (H. Dammak, Y. Chalopin, M. Laroche, M. Hayoun, and J.J. Greffet. Quantumthermal bath for molecular dynamics simulation. Phys. Rev. Lett., 103:190601, 2009.) proposed that the quantum statistics of vibrations…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
Years ago Edwards proposed a thermodynamic description of dense granular matter, in which the grains (the `atoms' of the system) interact with inelastic forces. The approach is intriguing but is not justified from first principles, and…
Quantum thermodynamics is a powerful theoretical tool for assessing the suitability of quantum materials as platforms for novel technologies. In particular, the modeling of quantum cycles allows us to investigate the heat changes and work…
Quantum dynamical simulations of statistical ensembles pose a significant computational challenge due to the fact that mixed states need to be represented. If the underlying dynamics is fully unitary, for example in ultrafast coherent…
Molecular dynamics is a powerful tool for studying the thermodynamics and kinetics of complex molecular events. However, these simulations can rarely sample the required time scales in practice. Transition path sampling overcomes this…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
Thermodynamic quantities, such as heat and work, are not functions of state, but rather of the process undergone by a physical system. Assessing them can therefore be difficult, since it requires probing the system at least twice. This is…
Molecular dynamics simulations are widely used across chemistry, physics, and biology, providing quantitative insight into complex processes with atomic detail. However, their limited timescale of a few microseconds is a significant…
An analytical method to compute thermodynamic properties of a given Hamiltonian system is proposed. This method combines ideas of both dynamical systems and ensemble approaches to thermodynamics, providing de facto a possible alternative to…
A central challenge in analog quantum simulation is to characterize desirable physical properties of quantum states produced in experiments. However, in conventional approaches, the extraction of arbitrary information requires performing…
Protein function does not solely depend on structure but often relies on dynamical transitions between distinct conformations. Despite this fact, our ability to characterize or predict protein dynamics is substantially less developed…
Computer simulations have become an important tool across the biomedical sciences and beyond. For many important problems several different models or hypotheses exist and choosing which one best describes reality or observed data is not…
Engineers and computational scientists often study the behavior of their simulations by repeated solutions with variations in their parameters, which can be for instance boundary values or initial conditions. Through such simulation…
Complex phenomena in engineering and the sciences are often modeled with computationally intensive feed-forward simulations for which a tractable analytic likelihood does not exist. In these cases, it is sometimes necessary to estimate an…
Measuring the temperature of a quantum system is an essential task in almost all aspects of quantum technologies. Theoretically, an optimal strategy for thermometry requires measuring energy which demands full accessibility over the entire…
A densely packed granular system is an example of an out-of-equilibrium system in the jammed state. It has been a longstanding problem to determine whether this class of systems can be described by concepts arising from equilibrium…
Evaluating whether data streams are drawn from the same distribution is at the heart of various machine learning problems. This is particularly relevant for data generated by dynamical systems since such systems are essential for many…
Subjective assessment tests are often employed to evaluate image processing systems, notably image and video compression, super-resolution among others and have been used as an indisputable way to provide evidence of the performance of an…