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The real time evolution of two pieces of quantum insulators, initially at different temperatures, is studied when they are glued together. Specifically, each subsystem is taken as a Bose-Hubbard model in a Mott insulator state. The process…

Quantum computing is gaining increased attention as a potential way to speed up simulations of physical systems, and it is also of interest to apply it to simulations of classical plasmas. However, quantum information science is…

We present a unified framework to simulate heat and mass transport in systems of particles. The proposed framework is based on kinematic mean field theory and uses a phenomenological master equation to compute effective transport rates…

The quantum mechanical commutation relations, which are directly related to the Heisenberg uncertainty principle, have a crucial importance for understanding the quantum mechanics of students. During undergraduate level courses, the…

Open quantum system approaches are widely used in the description of physical, chemical and biological systems. A famous example is electronic excitation transfer in the initial stage of photosynthesis, where harvested energy is transferred…

Heterogeneous multiscale methods (HMM) combine molecular accuracy of particle-based simulations with the computational efficiency of continuum descriptions to model flow in soft matter liquids. In these schemes, molecular simulations…

Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…

Engines are systems and devices that convert one form of energy into another, typically into a more useful form that can perform work. In the classical setup, physical, chemical, and biological engines largely involve the conversion of heat…

The most important factor for quantitative results in molecular dynamics simulation are well developed force fields and models. In the present work, the development of new models and the usage of force fields from the literature in large…

The interfaces between metal electrodes and liquid electrolytes are prototypical in electrochemistry. That is why it is crucial to have a molecular and dynamical understating of such interfaces for both electrical properties and chemical…

Molecular dynamics (MD) simulations play an important role in understanding and engineering heat transport properties of complex materials. An essential requirement for reliably predicting heat transport properties is the use of accurate…

We review studies of vibrational energy transfer in a molecular junction geometry, consisting of a molecule bridging two heat reservoirs, solids or large chemical compounds. This setup is of interest for applications in molecular…

Ultracold atoms confined by engineered magnetic or optical potentials are ideal systems for studying phenomena otherwise difficult to realize or probe in the solid state because their atomic interaction strength, number of species, density,…

Coupling separately developed codes offers an attractive method for increasing the accuracy and fidelity of the computational models. Examples include the earth sciences and fusion integrated modeling. This paper describes the Framework…

Cold atomic gases have provided us with a great number of opportunities for studying various physical systems under controlled conditions that are seldom offered in other fields. We are thus at the point where one can truly do quantum…

We offer an insight into our mathematical endeavors, which aim to advance the foundational understanding of energy systems in a broad context, encompassing facets such as charge transport, energy storage, markets, and collective behavior.…

Quantum computing, an innovative computing system carrying prominent processing rate, is meant to be the solutions to problems in many fields. Among these realms, the most intuitive application is to help chemical researchers correctly…

Mathematics has many useful properties for developing of complex software systems. One is that it can exactly describe a physical situation of the object or outcome of an action. Mathematics support abstraction and this is an excellent…

The combination of theory and simulation is necessary in the investigation of properties of complex systems where each method alone cannot do the task properly. Theory needs simulation to test ideas and to check approximations. Simulation…

Electronic transport properties for single-molecule junctions have been widely measured by several techniques, including mechanically controllable break junctions, electromigration break junctions or by means of scanning tunneling…