相关论文: A Note About the Simulation Programs for Heat and …
Relativistic thermodynamics as result of some recent computer simulations is derived.
Quantum Mechanics/Molecular Mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and…
This paper provides the first systematic philosophical analysis of an increasingly important part of modern scientific practice: analogue quantum simulation. We introduce the distinction between `simulation' and `emulation' as applied in…
Unlike computation or the numerical analysis of differential equations, simulation does not have a well established conceptual and mathematical foundation. Simulation is an arguable unique union of modeling and computation. However,…
Accurate simulations of molecules require high-level electronic-structure theory in combination with rigorous methods for approximating the quantum dynamics. Machine-learning approaches can significantly reduce the computational expense of…
The design and analysis of systems that combine computational behaviour with physical processes' continuous dynamics - such as movement, velocity, and voltage - is a famous, challenging task. Several theoretical results from programming…
Progress on researches in the field of molecules at cold and ultracold temperatures is reported in this review. It covers extensively the experimental methods to produce, detect and characterize cold and ultracold molecules including…
Fermions are fundamental particles which obey seemingly bizarre quantum-mechanical principles, yet constitute all the ordinary matter that we inhabit. As such, their study is heavily motivated from both fundamental and practical incentives.…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
The evaluation of collective modes is fundamental in the analysis of molecular dynamics simulations. Several methods are available to extract that information, i.e normal mode analysis, principal component and spectral analysis of…
Since its inception at the beginning of the twentieth century, quantum mechanics has challenged our conceptions of how the universe ought to work; however, the equations of quantum mechanics can be too computationally difficult to solve…
In the future, ab initio quantum simulations of heavy ion collisions may become possible with large-scale fault-tolerant quantum computers. We propose a quantum algorithm for studying these collisions by looking at a class of observables…
Coupling a quantum many-body system to an external environment dramatically changes its dynamics and offers novel possibilities not found in closed systems. Of special interest are the properties of the steady state of such open quantum…
In the effort to develop useful quantum computers simulating quantum machines with conventional computing resources is a key capability. Such simulations will always face limits preventing the emulation of quantum computers of substantial…
Extensions and improvements of empirical force fields are discussed in view of applications to computational vibrational spectroscopy and reactive molecular dynamics simulations. Particular focus is on quantitative studies which make…
We explore the feasibility of foundation models for the simulation of physical phenomena, with emphasis on continuum (solid and fluid) mechanics. Although so-called learned simulators have shown some success when applied to specific tasks,…
Molecular dynamics simulations are used to simulate the thermal properties of a model fluid containing nanoparticles (nanofluid). By modelling transient absorption experiments, we show that they provide a reliable determination of…
Quantum computers hold promise to improve the efficiency of quantum simulations of materials and to enable the investigation of systems and properties more complex than tractable at present on classical architectures. Here, we discuss…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…
Enhanced sampling algorithms have emerged as powerful methods to extend the utility of molecular dynamics simulations and allow the sampling of larger portions of the configuration space of complex systems in a given amount of simulation…