Computer Simulation in Chemical Physics - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computer Simulation in Chemical Physics write by M.P. Allen. This book was released on 2012-12-06. Computer Simulation in Chemical Physics available in PDF, EPUB and Kindle. Computer Simulation in Chemical Physics contains the proceedings of a NATO Advanced Study Institute held at CORISA, Alghero, Sardinia, in September 1992. In the five years that have elapsed since the field was last summarized there have been a number of remarkable advances which have significantly expanded the scope of the methods. Good examples are the Car--Parrinello method, which allows the study of materials with itinerant electrons; the Gibbs technique for the direct simulation of liquid--vapor phase equilibria; the transfer of scaling concepts from simulations of spin models to more complex systems; and the development of the configurational--biased Monte-Carlo methods for studying dense polymers. The field has also been stimulated by an enormous increase in available computing power and the provision of new software. All these exciting developments, an more, are discussed in an accessible way here, making the book indispensable reading for graduate students and research scientists in both academic and industrial settings.
Computer Simulation in Chemical Physics
Computer Simulation in Chemical Physics - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computer Simulation in Chemical Physics write by P. A. Netz. This book was released on 2016-04. Computer Simulation in Chemical Physics available in PDF, EPUB and Kindle.
Computer Meets Theoretical Physics
Computer Meets Theoretical Physics - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computer Meets Theoretical Physics write by Giovanni Battimelli. This book was released on 2020-06-17. Computer Meets Theoretical Physics available in PDF, EPUB and Kindle. This book provides a vivid account of the early history of molecular simulation, a new frontier for our understanding of matter that was opened when the demands of theoretical physicists were met by the availability of the modern computers. Since their inception, electronic computers have enormously increased their performance, thus making possible the unprecedented technological revolution that characterizes our present times. This obvious technological advancement has brought with it a silent scientific revolution in the practice of theoretical physics. In particular, in the physics of matter it has opened up a direct route from the microscopic physical laws to observable phenomena. One can now study the time evolution of systems composed of millions of molecules, and simulate the behaviour of macroscopic materials and actually predict their properties. Molecular simulation has provided a new theoretical and conceptual tool that physicists could only dream of when the foundations of statistical mechanics were laid. Molecular simulation has undergone impressive development, both in the size of the scientific community involved and in the range and scope of its applications. It has become the ubiquitous workhorse for investigating the nature of complex condensed matter systems in physics, chemistry, materials and the life sciences. Yet these developments remain largely unknown outside the inner circles of practitioners, and they have so far never been described for a wider public. The main objective of this book is therefore to offer a reasonably comprehensive reconstruction of the early history of molecular simulation addressed to an audience of both scientists and interested non-scientists, describing the scientific and personal trajectories of the main protagonists and discussing the deep conceptual innovations that their work produced.
Computational Chemistry. Computer Simulation Techniques
Computational Chemistry. Computer Simulation Techniques - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computational Chemistry. Computer Simulation Techniques write by Edward Timoshenko. This book was released on 2021-05-06. Computational Chemistry. Computer Simulation Techniques available in PDF, EPUB and Kindle. We describe the important role of the in-silico methods in modern Chemistry and Physics of complex systems and overview the major techniques. The Born-Oppenheimer approximation for electronic configurations is introduced. Classical treatment of the motion of nuclei is then considered. Potential energy surfaces, force fields, geometry optimization and energy minimisation methods are discussed. The Newton’s equations of motion and their numerical integration methods are presented with the Euler and Verlet algorithms. Calculation of various observable averages is considered in Molecular Dynamics techniques in the NVE, NVT and NPT ensembles. Brownian stochastic Dynamics and the use of random numbers generators are introduced. Equilibrium simulations based on the Monte Carlo importance sampling methods and the Metropolis algorithm are discussed. The variational approach for the Schrödinger equation and various modern Quantum Chemistry methods for the electronic configurations of atomic and molecular systems are reviewed.
Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2
Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 - read free eBook in online reader or directly download on the web page. Select files or add your book in reader. Download and read online ebook Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 write by Mauro Ferrario. This book was released on 2007-04-16. Computer Simulations in Condensed Matter: From Materials to Chemical Biology. Volume 2 available in PDF, EPUB and Kindle. This extensive and comprehensive collection of lectures by world-leading experts in the field introduces and reviews all relevant computer simulation methods and their applications in condensed matter systems. Volume 2 offers surveys on numerical experiments carried out for a great number of systems, ranging from materials sciences to chemical biology, including supercooled liquids, spin glasses, colloids, polymers, liquid crystals, biological membranes and folding proteins.
