Related papers: A Study of Computer-Based Simulations for Nano-Sys…
Neural simulation-based inference is a powerful class of machine-learning-based methods for statistical inference that naturally handles high-dimensional parameter estimation without the need to bin data into low-dimensional summary…
Mathematical models implemented on a computer have become the driving force behind the acceleration of the cycle of scientific processes. This is because computer models are typically much faster and economical to run than physical…
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…
Over the recent years the importance of numerical experiments has gradually been more recognized. Nonetheless, sufficient documentation of how computational results have been obtained is often not available. Especially in the scientific…
As a complementary tool to laboratory experiments, discrete numerical simulation, applied to granular materials, provides valuable information on the grain and contact scale microstructure, thereby enabling one to better understand the…
Computational physics is an important tool for analysing, verifying, and -- at times -- replacing physical experiments. Nevertheless, simulating quantum systems and analysing quantum data has so far resisted an efficient classical treatment…
Introduction: Computational modeling has rapidly advanced over the last decades, especially to predict molecular properties for chemistry, material science and drug design. Recently, machine learning techniques have emerged as a powerful…
This review gives a survey of numerical algorithms and software to simulate quantum computers.It covers the basic concepts of quantum computation and quantum algorithms and includes a few examples that illustrate the use of simulation…
Here practical aspects of conducting research via computer simulations are discussed. The following issues are addressed: software engineering, object-oriented software development, programming style, macros, make files, scripts, libraries,…
The present level of development of molecular force field methods is assessed from the point of view of simulation-based engineering, outlining the immediate perspective for further development and highlighting the newly emerging discipline…
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…
Computer science is also an experimental science. This is particularly the case for parallel computing, which is in a total state of flux, and where experiments are necessary to substantiate, complement, and challenge theoretical modeling…
Magnetic molecules, modelled as finite-size spin systems, are test-beds for quantum phenomena and could constitute key elements in future spintronics devices, long-lasting nanoscale memories or noise-resilient quantum computing platforms.…
Design-based simulations - procedures that hold realized outcomes fixed and generate variation by resampling treatment assignment or shocks - are widely used in both methodological and applied work to assess inference procedures. This paper…
This paper presents the principal challenges and opportunities associated with computational biomechanics research. The underlying cognitive control involved in the process of human motion is inherently complex, dynamic, multidimensional,…
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…
Several philosophical issues in connection with computer simulations rely on the assumption that results of simulations are trustworthy. Examples of these include the debate on the experimental role of computer simulations \cite{Parker2009,…
Nanoscale biosystems are widely used in numerous medical applications. The approaches for structure and function of the nanomachines that are available in the cell (natural nanomachines) are discussed. Molecular simulation studies have been…
The ever increasing demands placed upon machine performance have resulted in the need for more comprehensive particle accelerator modeling. Computer simulations are key to the success of particle accelerators. Many aspects of particle…
A computer code or simulator is a mathematical representation of a physical system, for example a set of differential equations. Running the code with given values of the vector of inputs, x, leads to an output y(x) or several such outputs.…