Theory application quantum based interatomic par moriarty john (13 résultats)

hardcover. Etat : Very Good.

hardcover. Etat : Good. Cover has some minor shelf wear, pages are clean.

Etat : New.

HRD. Etat : New. New Book. Shipped from UK. Established seller since 2000.

Etat : As New. Unread book in perfect condition.

Etat : new.

Etat : New.

Etat : As New. Unread book in perfect condition.

Hardcover. Etat : Brand New. 560 pages. 9.92x6.93x1.46 inches. In Stock.

Hardback. Etat : New. New copy - Usually dispatched within 4 working days.

Hardcover. Etat : new. Hardcover. Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics.In metals and alloysespecially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlyingelectronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys. The book spans the entire QBIP process from foundation in fundamental theory, to development and machine-learning optimization of accurate potentials for real materials, to the application of the potentials to materials modeling and simulation of structural, thermodynamic, defect and mechanical properties of important metals and alloys. Shipping may be from multiple locations in the US or from the UK, depending on stock availability.…

Hardcover. Etat : Brand New. 560 pages. 9.92x6.93x1.46 inches. In Stock.

Buch. Etat : Neu. Neuware - Atomistic computer simulations are often at the heart of modern attempts to predict and understand the physical properties of real materials, including the vast domain of metals and alloys. Historically, highly simplified empirical potentials have been used to provide the interatomic forces needed to perform such simulations, but true predictive power in these materials emanates from fundamental quantum mechanics.In metals and alloys especially, a viable path forward to the vastly larger length and time scales offered by empirical potentials, while retaining the predictive power of quantum mechanics, is to course-grain the underlying electronic structure of the material and systematically derive quantum-based interatomic potentials from first-principles. This book spans the entire process from foundation in fundamental theory, to the development of accurate quantum-based potentials for real materials, to the wide-spread application of the potentials to the atomistic simulation of structural, thermodynamic, defect and mechanical properties of metals and alloys.…