ELFT HÍRADÓ

[tcsaba AT eik.bme.hu]

                      M E G H Í V Ó - I N V I T A T I O N

     Seminar series of the Department of Theoretical Physics at the
           Budapest University of Technology and Economics


                               Mihály Kállay
          (Department of Physical Chemistry and materials Science,
              Budapest University of Technology and Economics)

 Linear-scaling electronic structure methods for large molecular systems


In the last decade quantum chemistry has developed to a stage where it  
is capable of providing molecular properties with quantitative  
accuracy. The development of efficient electronic-structure methods  
enabled calculations with chemical ($\sim$1 kcal/mol) or even higher  
precision for small to medium-sized molecules. In this talk we will  
discuss the possibilities to extend the applicability of accurate  
quantum chemical methods beyond the scale accessible to current  
techniques, to develop quantum chemical methods that are applicable to  
large molecules and simultaneously provide sufficiently accurate  
results. This goal can be achieved through the use of local  
correlation approximations, which utilize the fact that the  
short-range correlation interaction of electrons decays rapidly with  
their distance. Our new local coupled-cluster (CC) and random-phase  
approximation (RPA) algorithms will be presented, which help us to  
achieve linear scaling for the computational expenses with the system  
size and are applicable to molecules of hundreds of atoms. We will  
demonstrate the applicability of our methods for real-life problems.


Z. Rolik and M. Kállay, J. Chem. Phys., 135 (2011) 104111.
Z. Rolik, L. Szegedy, I. Ladjánszki, B. Ladóczki and M. Kállay, J.  
Chem. Phys., 139 (2013) 094105.
M. Kállay, J. Chem. Phys., 141 (2014) 244113.
M. Kállay, J. Chem. Phys., 142 (2015) 204105.


Idöpont: 2015. november 20., 10:15
Helyszín: BME Fizikai Intézet, Elméleti Fizika Tanszék,
Budafoki út 8. F-épület, III lépcsöház, szemináriumi szoba

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