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Author: Jerzy Leszczynski
Publisher: Springer Science & Business Media
Published: 2012-01-14
Total Pages: 1451
ISBN-13: 940070710X
DOWNLOAD EBOOKThis handbook is a guide to current methods of computational chemistry, explaining their limitations and advantages and providing examples of their applications. The first part outlines methods, the balance of volumes present numerous important applications.
Author: Martin H. Müser
Publisher: Forschungszentrum Jülich
Published: 2013
Total Pages: 245
ISBN-13: 3893368493
DOWNLOAD EBOOKAuthor: Pascal Kordt
Publisher: Forschungszentrum Jülich
Published: 2012
Total Pages: 157
ISBN-13: 3893367608
DOWNLOAD EBOOKAuthor: Dominik Marx
Publisher: Cambridge University Press
Published: 2009-04-30
Total Pages: 503
ISBN-13: 1139477196
DOWNLOAD EBOOKAb initio molecular dynamics revolutionized the field of realistic computer simulation of complex molecular systems and processes, including chemical reactions, by unifying molecular dynamics and electronic structure theory. This book provides the first coherent presentation of this rapidly growing field, covering a vast range of methods and their applications, from basic theory to advanced methods. This fascinating text for graduate students and researchers contains systematic derivations of various ab initio molecular dynamics techniques to enable readers to understand and assess the merits and drawbacks of commonly used methods. It also discusses the special features of the widely used Car–Parrinello approach, correcting various misconceptions currently found in research literature. The book contains pseudo-code and program layout for typical plane wave electronic structure codes, allowing newcomers to the field to understand commonly used program packages and enabling developers to improve and add new features in their code.
Author: Godehard Sutmann
Publisher: Forschungszentrum Jülich
Published: 2011
Total Pages: 179
ISBN-13: 3893367144
DOWNLOAD EBOOKAuthor: Michael Springborg
Publisher: Royal Society of Chemistry
Published: 2010-10-05
Total Pages: 350
ISBN-13: 1847550754
DOWNLOAD EBOOKReflecting the growing volume of published work in this field, researchers will find this book an invaluable source of information on current methods and applications.
Author: François Triozon
Publisher: John Wiley & Sons
Published: 2016-12-27
Total Pages: 400
ISBN-13: 1848215665
DOWNLOAD EBOOKLinear current-voltage pattern, has been and continues to be the basis for characterizing, evaluating performance, and designing integrated circuits, but is shown not to hold its supremacy as channel lengths are being scaled down. In a nanoscale circuit with reduced dimensionality in one or more of the three Cartesian directions, quantum effects transform the carrier statistics. In the high electric field, the collision free ballistic transform is predicted, while in low electric field the transport remains predominantly scattering-limited. In a micro/nano-circuit, even a low logic voltage of 1 V is above the critical voltage triggering nonohmic behavior that results in ballistic current saturation. A quantum emission may lower this ballistic velocity.
Author: Pavel N. D'yachkov
Publisher: CRC Press
Published: 2019-06-25
Total Pages: 224
ISBN-13: 042994182X
DOWNLOAD EBOOKThis book gives a detailed and up-to-date overview of the linearized augmented cylindrical wave (LACW) technique for nanotubes and nanowires. The author presents the mathematical foundations together with numerous applications. Method for calculating the electronic structure of point impurities, which is based on a combination of the LACW and Green’s functions techniques, is presented. The book clearly demonstrates how the relativistic effects can be incorporated into LACW approach and how the spin-orbit coupling effects change the tubules band structure. Extensive illustrations of application to the inorganic nanotubes and nanowires make the book essential reading in this field above all.
Author: John von Neumann-Institut für Computing
Publisher: Forschungszentrum Jülich
Published: 2012
Total Pages: 421
ISBN-13: 3893367586
DOWNLOAD EBOOKAuthor: Marc J J Vrakking
Publisher: Royal Society of Chemistry
Published: 2018-08-31
Total Pages: 512
ISBN-13: 1788015134
DOWNLOAD EBOOKAttosecond science is a new and rapidly developing research area in which molecular dynamics are studied at the timescale of a few attoseconds. Within the past decade, attosecond pump–probe spectroscopy has emerged as a powerful experimental technique that permits electron dynamics to be followed on their natural timescales. With the development of this technology, physical chemists have been able to observe and control molecular dynamics on attosecond timescales. From these observations it has been suggested that attosecond to few-femtosecond timescale charge migration may induce what has been called “post-Born-Oppenheimer dynamics”, where the nuclei respond to rapidly time-dependent force fields resulting from transient localization of the electrons. These real-time observations have spurred exciting new advances in the theoretical work to both explain and predict these novel dynamics. This book presents an overview of current theoretical work relevant to attosecond science written by theoreticians who are presently at the forefront of its development. It is a valuable reference work for anyone working in the field of attosecond science as well as those studying the subject.
