Weekly department series will start on February 14th at 12:40. Chemistry department will be hosting guest speaker Assoc. Prof. Uğur Bozkaya who will be giving a talk on “Analytic Energy Gradients for Coupled-Cluster Methods with The Density-Fitting Approximation“.
Abstract: Tensor decompositions of the four-index electron repulsion integrals (ERIs) have been of great interest in modern computational chemistry. One of the popular approximations is density fitting (DF), which is also known as the resolution of the identity (RI). In the DF approach the four-index ERIs are expressed in terms of three-index tensors. Analytic gradient methods greatly facilitate the location of stationary points on potential energy surfaces and enable the computation of one-electron properties. It has been demonstrated that the DF approach is very helpful for the efficient evaluation of analytic gradients for the electron correlation methods [1-3]. In this study, we present analytic energy gradients for the coupled-cluster singles and doubles method (CCSD) (Figure 1), and coupled-cluster singles and doubles with perturbative triples [CCSD(T)] with the density-fitting approximation.
About Uğur Bozkaya: Dr. Uğur Bozkaya was born in Kars on 21th September 1982. He started his chemistry education in Gazi University in 1999. He continued his education as a TUBITAK Undergraduate Fellow (2001-2003) and graduated from the Department of Chemistry in 2003 with the 1st rank.
He started his graduated studies as a Faculty Development Program Fellow in Middle East Technical University (METU) in 2004. He continued his graduate studies as a TUBITAK Fellow (BIDEB-2211). He spent one year of his graduate studies (2009-2010) in University of Georgia with Prof. H. Fritz Schaefer as a TUBITAK Fellow (BIDEB-2214). He obtained his Ph.D. degree from Department of Chemistry, METU under supervision of Prof. İlker Özkan in 2011.
Dr. Bozkaya joined to Department of Chemistry, Atatürk University as a Faculty member in 2011. Then, he continued his researches in Prof. C. David Sherrill group, in Georgia Institute of Technology, as a National Science Foundation (NFS) Fellow during 2012-2013. In 2014, he appointed as an associate professor in Atatürk University. In 2015, Dr. Bozkaya moved to Hacettepe University where he continues his scientific studies.
Dr. Bozkaya’s Ph.D studies were on the theoretical studies of thermal rearrangement reactions of biradical systems. During his Ph.D. Dr. Bozkaya interested in electronic structure theories and ab initio programming in addition to his thesis studies. After Ph.D., Dr. Bozkaya’s research has been focused on the development of new electronic structure theoreties, their efficient programming, and applications of the developed methods to interesting chemical systems.
In 2012, Dr. Bozkaya was invited to join the development team of open-source Psi4 quantum chemistry package (http://www.psicode.org) by Prof. Sherrill. Since 2012, he contributes the Psi4 package as one of the primary developers.
In 2016, Dr. Bozkaya has been elected as a new member of Editorial Board of Turkish Journal of Chemistry. He acts as a reviewer in scientific journals such as Journal of Chemical Theory and Computation, Journal of Chemical Physics, Journal of Physical Chemistry, International Journal of Quantum Chemistry, and Molecular Physics.
Dr. Bozkaya manages several research projects supported by TUBITAK, COST, and BAP. Since 2015, He has been involved in the Turkish Chemistry Olympiad Committee as vise-chairman.
In 2015, Dr. Bozkaya was awarded for Outstanding Young Scientists Award by Turkish Academy of Sciences (TÜBA GEBİP-2015) and The Science Academy (BAGEP-2015), and Research Incentive Award by METU Prof. Dr. Mustafa N. Parlar Foundation. In 2013, 2014, and 2015, He has also been awarded for Scientific Incentive Award for Articles in Natural Sciences by Atatürk University.
Dr. Bozkaya is author of over 35 scientific papers, and his studies has been cited more than 400 times so far. Dr. Bozkaya has delivered about 20 invited talks in national and international conferences.