K
Kiran Bhaskaran-Nair
Researcher at Environmental Molecular Sciences Laboratory
Publications - 18
Citations - 751
Kiran Bhaskaran-Nair is an academic researcher from Environmental Molecular Sciences Laboratory. The author has contributed to research in topics: Coupled cluster & Excited state. The author has an hindex of 11, co-authored 18 publications receiving 546 citations. Previous affiliations of Kiran Bhaskaran-Nair include Academy of Sciences of the Czech Republic & Pacific Northwest National Laboratory.
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Journal ArticleDOI
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.
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Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations.
TL;DR: The multireference Mukherjee's coupled cluster method with connected singles, doubles, and perturbative triples seems to be a promising candidate for an accurate, yet computationally tractable, treatment of systems where the static correlation plays an important role.
Journal ArticleDOI
Multireference Mukherjee's coupled cluster method with triexcitations in the linked formulation: Efficient implementation and applications.
TL;DR: It is suggested, that MkCCSD(T) might be a promising candidate for an accurate treatment of systems where the static correlation plays an important role, at least for situations where small model spaces are sufficient.
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Multireference state-specific Mukherjee's coupled cluster method with noniterative triexcitations using uncoupled approximation.
TL;DR: A new version of the multireference Mukherjee's coupled cluster method with perturbative triexcitations has been formulated, which is based on the uncoupled approximation applied to the triples equation, yet yields results of essentially the same quality.
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Communication: Application of state-specific multireference coupled cluster methods to core-level excitations
TL;DR: It is demonstrated that iterative state-specific MRCC methods (SS-MRCC) based on properly defined model spaces can be used to describe core-level excited states even when Hartree-Fock orbitals are utilized.