Density Functional Theory Calculations

Density Functional Theory Calculations

Author: Sergio Ricardo De Lazaro

Publisher: BoD – Books on Demand

Published: 2021-02-03

Total Pages: 120

ISBN-13: 183881082X

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This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.


Ion-Solid Interactions

Ion-Solid Interactions

Author: Michael Nastasi

Publisher: Cambridge University Press

Published: 1996-03-29

Total Pages: 572

ISBN-13: 052137376X

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Comprehensive guide to an important materials science technique for students and researchers.


Plasma Scattering of Electromagnetic Radiation

Plasma Scattering of Electromagnetic Radiation

Author: John Sheffield

Publisher: Academic Press

Published: 2010-11-25

Total Pages: 512

ISBN-13: 0080952038

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This work presents one of the most powerful methods of plasma diagnosis in exquisite detail, to guide researchers in the theory and measurement techniques of light scattering in plasmas. Light scattering in plasmas is essential in the research and development of fusion energy, environmental solutions, and electronics.Referred to as the "Bible" by researchers, the work encompasses fusion and industrial applications essential in plasma research. It is the only comprehensive resource specific to the plasma scattering technique. It provides a wide-range of experimental examples and discussion of their principles with worked examples to assist researchers in applying the theory. - Computing techniques for solving basic equations helps researchers compare data to the actual experiment - New material on advances on the experimental side, such as the application of high density plasmas of inertial fusion - Worked out examples of the scattering technique for easier comprehension of theory