Molecular Dynamics Simulation

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Ngôn ngữ: eng

ISBN-13: 978-3906980652

ISBN-13: 978-3906980669

Ký hiệu phân loại: 541.394 Reaction kinetics

Thông tin xuất bản: Basel, Switzerland : MDPI - Multidisciplinary Digital Publishing Institute, 2014

Mô tả vật lý: 1 electronic resource (628 p.)

Bộ sưu tập: Tài liệu truy cập mở

ID: 204034

Condensed matter systems, ranging from simple fluids and solids to complex multicomponent materials and even biological matter, are governed by well understood laws of physics, within the formal theoretical framework of quantum theory and statistical mechanics. On the relevant scales of length and time, the appropriate 'first-principles' description needs only the Schroedinger equation together with Gibbs averaging over the relevant statistical ensemble. However, this program cannot be carried out straightforwardly-dealing with electron correlations is still a challenge for the methods of quantum chemistry. Similarly, standard statistical mechanics makes precise explicit statements only on the properties of systems for which the many-body problem can be effectively reduced to one of independent particles or quasi-particles. [...]
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