Related papers: Computers and Liquid State Statistical Mechanics
We report new statistical time-series analysis tools providing significant improvements in the rapid, precision extraction of discrete state dynamics from large databases of experimental observations of molecular machines. By building…
The rapid and successful strides in quantum chemistry in the past decades can be largely credited to a conspicuous synergy between theoretical and computational advancements. However, the architectural computer archetype that enabled such a…
Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond…
Nuclear physics, whose underling theory is described by quantum gauge field coupled with matter, is fundamentally important and yet is formidably challenge for simulation with classical computers. Quantum computing provides a perhaps…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Oxide-water interfaces govern a wide range of physical and chemical processes fundamental to many fields like catalysis, geochemistry, corrosion, electrochemistry, and sensor technology. Near solid oxide surfaces, water behaves differently…
An investigation of strongly interacting matter equation of state remains one of the major tasks of modern high energy nuclear physics for almost a quarter of century. The present work is my doctor of science thesis which contains my…
When very small particles are suspended in a fluid in motion, they tend to follow the flow. How such tracer particles are mixed, transported, and dispersed by turbulent flow has been successfully described by statistical models. Heavy…
Quantum computers promise significant speedups in solving problems intractable for conventional computers but, despite recent progress, remain limited in scaling and availability. Therefore, quantum software and hardware development heavily…
Virtually all aspects of many-body atomic physics are challenging: experiments are technically demanding, datasets have become enormous, and the memory and CPU requirements for classical simulation of generic quantum systems often scale…
The introduction of computational models in cardiovascular sciences has been progressively bringing new and unique tools for the investigation of the physiopathology. Together with the dramatic improvement of imaging and measuring devices…
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…
The development of high-resolution imaging methods such as electron and scanning probe microscopy and atomic probe tomography have provided a wealth of information on structure and functionalities of solids. The availability of this data in…
After many years of development of the basic tools, quantum simulation with ultracold atoms has now reached the level of maturity where it can be used to investigate complex quantum processes. Planning of new experiments and upgrading…
Accurate simulation of dynamical processes in molecules and reactions is among the most challenging problems in quantum chemistry. Quantum computers promise efficient chemical simulation, but the existing quantum algorithms require many…
We use numerical simulation to examine the possibility of a reversible liquid-liquid transition in supercooled water and related systems. In particular, for two atomistic models of water, we have computed free energies as functions of…
As the twin movements of open science and open source bring an ever greater share of the scientific process into the digital realm, new opportunities arise for the meta-scientific study of science itself, including of data science and…
In modern science, computer models are often used to understand complex phenomena, and a thriving statistical community has grown around analyzing them. This review aims to bring a spotlight to the growing prevalence of stochastic computer…
Recent theoretical results confirm that quantum theory provides the possibility of new ways of performing efficient calculations. The most striking example is the factoring problem. It has recently been shown that computers that exploit…
Computer modeling and simulation is used to analyze system behavior and evaluate strategies for operating in descriptive or predictive modes. In this part of the book, modeling and simulation approaches that have been proposed since the…