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Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory
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TLDR
In this paper, the authors present a simple, clear, unified approach to describe the mathematical tools and diagrammatic techniques employed in many-body perturbation theory and Coupled-Cluster theories.Abstract:
Written by two leading experts in the field, this book explores the 'many-body' methods that have become the dominant approach in determining molecular structure, properties and interactions. With a tight focus on the highly popular Many-Body Perturbation Theory (MBPT) and Coupled-Cluster theories (CC), the authors present a simple, clear, unified approach to describe the mathematical tools and diagrammatic techniques employed. Using this book the reader will be able to understand, derive and confidently implement relevant algebraic equations for current and even new multi-reference CC methods. Hundreds of diagrams throughout the book enhance reader understanding through visualization of computational procedures and extensive referencing allows further exploration of this evolving area. With an extensive bibliography and detailed index, this book will be suitable for graduates and researchers within quantum chemistry, chemical physics and atomic, molecular and solid-state physics.read more
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Psi4: an open-source ab initio electronic structure program
Justin M. Turney,Andrew C. Simmonett,Robert M. Parrish,Edward G. Hohenstein,Francesco A. Evangelista,Justin T. Fermann,Benjamin Mintz,Lori A. Burns,Jeremiah J. Wilke,Micah L. Abrams,Nicholas J. Russ,Matthew L. Leininger,Curtis L. Janssen,Edward T. Seidl,Wesley D. Allen,Henry F. Schaefer,Rollin A. King,Edward F. Valeev,C. David Sherrill,T. Daniel Crawford +19 more
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Resolution-of-identity approach to Hartree?Fock, hybrid density functionals, RPA, MP2 and GW with numeric atom-centered orbital basis functions
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Computation of Molecular Spectra on a Quantum Processor with an Error-Resilient Algorithm
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Coupled-cluster techniques for computational chemistry: The CFOUR program package
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TL;DR: An up-to-date overview of the CFOUR program system and its well-known capabilities for high-level coupled-cluster theory and its application to molecular properties is given.
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NWChem: Past, Present, and Future
Edoardo Aprà,Eric J. Bylaska,W. A. de Jong,Niranjan Govind,Karol Kowalski,T. P. Straatsma,Marat Valiev,H. J. J. van Dam,Yuri Alexeev,James L. Anchell,Victor M. Anisimov,Fredy W. Aquino,Raymond Atta-Fynn,Jochen Autschbach,Nicholas P. Bauman,Jeffrey C. Becca,David E. Bernholdt,Kiran Bhaskaran-Nair,Stuart Bogatko,Piotr Borowski,Jeffrey Scott Boschen,Jiří Brabec,Adam Bruner,Emilie Cauet,Y. Chen,Gennady N. Chuev,Christopher J. Cramer,Jeff Daily,M. J. O. Deegan,Thomas Dunning,Michel Dupuis,Kenneth G. Dyall,George I. Fann,Sean A. Fischer,Alexandr Fonari,H. Früuchtl,Laura Gagliardi,Jorge Garza,Nitin A. Gawande,Sayan Ghosh,Kurt R. Glaesemann,Andreas W. Götz,Jeff R. Hammond,Volkhard Helms,Eric D. Hermes,Kimihiko Hirao,So Hirata,Mathias Jacquelin,Lasse Jensen,Benny G. Johnson,Hannes Jónsson,Ricky A. Kendall,Michael Klemm,Rika Kobayashi,V. Konkov,Sriram Krishnamoorthy,Manojkumar Krishnan,Zijing Lin,Roberto D. Lins,Rik J. Littlefield,Andrew J. Logsdail,Kenneth Lopata,Wan Yong Ma,Aleksandr V. Marenich,J. Martin del Campo,Daniel Mejía-Rodríguez,Justin E. Moore,Jonathan M. Mullin,Takahito Nakajima,Daniel R. Nascimento,Jeffrey A. Nichols,Patrick Nichols,J. Nieplocha,A. Otero de la Roza,Bruce J. Palmer,Ajay Panyala,T. Pirojsirikul,Bo Peng,Roberto Peverati,Jiri Pittner,L. Pollack,Ryan M. Richard,P. Sadayappan,George C. Schatz,William A. Shelton,Daniel W. Silverstein,Dayle M. A. Smith,Thereza A. Soares,Duo Song,Marcel Swart,H. L. Taylor,G. S. Thomas,Vinod Tipparaju,Donald G. Truhlar,Kiril Tsemekhman,T. Van Voorhis,Álvaro Vázquez-Mayagoitia,Prakash Verma,Oreste Villa,Abhinav Vishnu,Konstantinos D. Vogiatzis,Dunyou Wang,John H. Weare,Mark J. Williamson,T. L. Windus,Krzysztof Wolinski,A. T. Wong,Qin Wu,Chan-Shan Yang,Q. Yu,Martin Zacharias,Zhiyong Zhang,Yan Zhao,Robert W. Harrison +113 more
TL;DR: The NWChem computational chemistry suite as discussed by the authors provides tools to support and guide experimental efforts and for the prediction of atomistic and electronic properties by using first-principledriven methodologies to model complex chemical and materials processes.