Thermodynamic Extension of Density-functional Theory
by Robert Balawender, Andrzej Holas
Publisher: arXiv 2012
Number of pages: 144
Density-functional theory is a rigorous approach for describing the ground state of any electronic system. Topics: Basic Massieu function, its Legendre and Massieu-Planck transforms for equilibrium state in terms of density matrix; Finite-temperature ensemble spin-density functional theory; Zero-temperature limit of the ensemble spin-density functional theory.
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by Peter E. Blöchl - TU Clausthal
This book shall provide some chemical insight for physicist and material scientists. It is devoted to simple concepts that only require back-on-the-envelope calculations. The emphasis is on qualitative considerations instead of accurate predictions.
by C. David Sherrill - Georgia Institute of Technology
The ebook covers the motivation for quantum mechanics, Schrödinger equation, postulates of quantum mechanics, some analytically soluble problems, approximate methods, molecular quantum mechanics, solving the electronic eigenvalue problem.
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This text is concerned with the application of the many-body perturbation theory to arbitrary molecular systems. The method is computationally more efficient than other schemes and has a number of theoretical properties which make it attractive.
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