Related papers: Computers and Liquid State Statistical Mechanics
Computational methods are the most effective tools we have besides scientific experiments to explore the properties of complex biological systems. Progress is slowing because digital silicon computers have reached their limits in terms of…
Recent advances in machine learning, coupled with low-cost computation, availability of cheap streaming sensors, data storage and cloud technologies, has led to widespread multi-disciplinary research activity with significant interest and…
We stand at the foot of a significant inflection in the trajectory of scientific discovery. As society continues on its fast-paced digital transformation, so does humankind's collective scientific knowledge and discourse. We now read and…
Atomic scale simulations are a key element of modern science in that they allow to understand, and even predict, complex physical or chemical phenomena on the basis of the fundamental laws of nature. Among the different existing atomic…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
Quantum Computing promises accelerated simulation of certain classes of problems, in particular in plasma physics. Given the nascent interest in applying quantum computing techniques to study plasma systems, a compendium of the relevant…
Excellent computer simulations are done for a purpose. The most valid purposes are to explore uncharted territory, to resolve a well-posed scientific or technical question, or to make a design choice. Stand-alone modeling can serve the…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
Liquid crystals are the prototype of the so-called soft condensed matter. In simple terms they are "structured liquids" that historically have received a lot of interest because they help to generate new concepts and knowledge in Physics,…
Quantitative social science is not only about regression analysis or, in general, data inference. Computer simulations of social mechanisms have a 60-year long history. They have been used for many different purposes -- to test scenarios,…
The study of thrombosis is crucial to understand and develop new therapies for diseases like deep vein thrombosis, diabetes related strokes, pulmonary embolism etc. The last two decades have seen an exponential growth in studies related to…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
Machine learning is applied to investigate the phase transition of two-dimensional complex plasmas. The Langevin dynamics simulation is employed to prepare particle suspensions in various thermodynamic states. Based on the resulted particle…
Crystallization is a key step in macromolecular structure determination by crystallography. While a robust theoretical treatment of the process is available, due to the complexity of the system, the experimental process is still largely one…
The image of physics is connected with simple "mechanical" deterministic events: that an apple always falls down, that force equals mass times acceleleration. Indeed, applications of such concept to social or historical problems go back two…
In contrast to the gaseous and the solid states, the liquid state does not have a simple model that could be developed into a quantitative theory. A central issue in the understanding of liquids is to estimate the energy state of liquids.…
Various condensed phases of water, spanning from the liquid state to multiple ice phases, have been systematically investigated under extreme conditions of pressure and temperature to delineate their stability boundaries. This study focuses…
Universal quantum computers are potentially an ideal setting for simulating many-body quantum dynamics that is out of reach for classical digital computers. We use state-of-the-art IBM quantum computers to study paradigmatic examples of…
In the research of condensed matter, atomistic dynamic simulations play a crucial role, particularly in revealing dynamic processes, phase transitions and thermodynamic statistics macroscopic physical properties in systems such as solids…
A new and very general technique for simulating solid-fluid suspensions is described; its most important feature is that the computational cost scales linearly with the number of particles. The method combines Newtonian dynamics of the…