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The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…

In this work, we simulate the behavior of photons in a laboratory experiment using a quantum computer and examine how the simulation results compare with the theoretical predictions. The experiment involves both protective and…

Molecular simulations provide a powerful means to unravel the complex relationships between network architecture and the mechanical response of polymer networks, with a particular emphasis on rupture and fracture phenomena. Although…

First-principles molecular dynamics simulation based on a plane wave/pseudopotential implementation of density functional theory is adopted to investigate atomic scale energy transport for semiconductors (silicon and germanium). By imposing…

Quantum mechanics is difficult to learn because it is counterintuitive, hard to visualize, mathematically challenging, and abstract. The Physics Education Technology (PhET) Project, known for its interactive computer simulations for…

Simulating physical systems is a core component of scientific computing, encompassing a wide range of physical domains and applications. Recently, there has been a surge in data-driven methods to complement traditional numerical simulations…

Ultracold molecules confined in optical lattices or tweezer traps can be used to process quantum information and simulate the behaviour of many-body quantum systems. Molecules offer several advantages for these applications. They have a…

The understanding of the underlying dynamical mechanisms which determine the macroscopic laws of heat conduction is a long standing task of non-equilibrium statistical mechanics. A better understanding of the mechanism of heat conduction…

Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…

Machine learning has had an enormous impact in many scientific disciplines. Also in the field of low-temperature plasma modeling and simulation it has attracted significant interest within the past years. Whereas its application should be…

By putting together an abstract view on quantum mechanics and a quantum-optics picture of the interactions of an atom with light, we develop a corresponding set of C++ classes that set up the numerical analysis of an atom with an arbitrary…

This review presents recent results on the physics of electron transport in molecular devices. The review is organized as follows. A brief description of molecular junction (MJ) technology is first given followed by an introduction to the…

To learn quantum mechanics, one must become adept in the use of various mathematical structures that make up the theory; one must also become familiar with some basic laboratory experiments that the theory is designed to explain. The…

Hard spheres are arguably one of the most fundamental model systems in soft matter physics, and hence a common topic of simulation studies. Event-driven simulation methods provide an efficient method for studying the phase behavior and…

Quantum simulation of particle phenomena is a rapidly advancing field of research. With the widespread availability of quantum simulators, a given quantum system can be simulated in numerous ways, offering flexibility in implementation and…

The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing…

Computer simulations that demonstrate the valueof novel approaches are crucial to developing more flexibleand robust power systems operations with high penetrations ofrenewable energy at multiple geographic and temporal scales.However,…

Investigating properties of phase change materials (PCMs) is an important issue due to their extensive use in heat storage systems and thermal regulation devices. Improvement of the efficiency of such systems should be based on a better…

Event-driven molecular dynamics is a valuable tool in condensed and soft matter physics when particles can be modeled as hard objects or more generally if their interaction potential can be modeled in a stepwise fashion. Hard spheres model…

Thermostats are dynamical equations used to model thermodynamic variables such as temperature and pressure in molecular simulations. For computationally intensive problems such as the simulation of biomolecules, we propose to average over…