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Recent Advances in Coupled-Cluster Methods (Recent Advances in Computational Chemistry, Vol. 3) [Hardcover]

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Item description for Recent Advances in Coupled-Cluster Methods (Recent Advances in Computational Chemistry, Vol. 3) by Rodney J. Bartlett...

Today, coupled-cluster (CC) theory has emerged as the most accurate, widely applicable approach for the correlation problem in molecules. Furthermore, the correct scaling of the energy and wavefunction with size (i.e. extensivity) recommends it for studies of polymers and crystals as well as molecules. CC methods have also paid dividends for nuclei, and for certain strongly correlated systems of interest in field theory.

In order for CC methods to have achieved this distinction, it has been necessary to formulate new, theoretical approaches for the treatment of a variety of essential quantities. These include properties and, particularly, analytical first derivatives (gradients) that readily provide the forces on the atoms in a molecule to facilitate searching potential energy surfaces for structures and transition states; second derivatives (Hessians) which indicate the type of extremum point and provide vibrational frequencies and intensities; excited, ionized, and electron attached states including their properties; multi-configurational reference functions to add important non-dynamic correlation; and relativistic effects.

This book addresses very recent work in each of the above topics in ten chapters written by leading experts in molecular CC theory. This is NOT a collection of reviews, but is, instead, forefront research explained in an unusually clear exposition. Each chapter presents new results and formulations that offer another step toward providing the next generation of powerful CC solutions.

The gap that often exists between text books and research can be more of a chasm in highly technical fields like CC theory, but this volume helps to fill the void, as it provides a sequel to a graduate level course in CC theory and many-electron methods. Essentially all current directions for new research are well represented in the authoritative articles.

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Item Specifications...

Studio: World Scientific Publishing Company
Pages   330
Est. Packaging Dimensions:   Length: 8.6" Width: 6.2" Height: 1"
Weight:   1.3 lbs.
Binding  Hardcover
Publisher   World Scientific Publishing Company
ISBN  9810231121  
ISBN13  9789810231125  

Availability  0 units.

More About Rodney J. Bartlett

Register your artisan biography and upload your photo! Rodney J. Bartlett, the Graduate Research Professor at the Quantum Theory Project, University of Florida, pioneered the development of coupled cluster (CC) theory in quantum chemistry to offer highly accurate solutions of the Schrodinger equation for molecular structure and spectra. He is a Fellow of the International Academy of Quantum Molecular Sciences (1991), the American Physical Society (1986), and the Guggenheim Foundation (1986). He has published over 500 papers and book chapters, presented over 200 invited lectures at major meetings, and received numerous awards.

Rodney J. Bartlett has an academic affiliation as follows - University of Florida.

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