ASM 2019

Invited Talk (I30)

8/3/2019, 6:00 pm - 6:30 pm in LH 308


Dr. Mainak Sadhukhan

Assistant Professor

Department of Chemistry

IIT Kanpur

E-mail: mainaks[at]iitk.ac.in

 

 

Brief Bio-sketch:

Dr. Sadhukhan was born in Kolkata (then Calcutta) on 20.11.1983. He finished his Ph.D. from IISER Kolkata (2013) and pursued postdoctoral research at School of Chemistry, Bristol University (as Newton International fellow, 2014-2015) followed by Department of Physics and Materials Science, University of Luxembourg (2016-2018). His main research interests include model Hamiltonian for non-covalent interactions and strong field-molecule interactions. He is presently an assistant Professor at Department of Chemistry, IIT Kanpur.

 

 

QUANTUM HARMONIC OSCILLATOR MODEL FOR VAN DER WAALS INTERACTIONS

 

From biology to materials sciences, intermolecular interactions are key to understand the structures, dynamics and functions of most of the molecules and materials of contemporary interests. Among all of these interactions, van der Waals interaction is the most crucial and ubiquitous. However, these interactions are notoriously difficult to model for large systems. We will present a method, which uses model Hamiltonian to accurately predict the van der Waals interactions for large molecules with much reduced computational cost. This method, dubbed Many-body dispersion [1], successfully captures the non-additive nature of van der Waals interactions as well. Apart from a birds-eye view, we will also discuss briefly in this talk some interesting aspects, which came out of this model recently [2,3].

 

References:

1. A. Tkatchenko, R. A. DiStasio Jr., R. Car, and M. Scheffler, Phys. Rev. Lett. 108, 236402(2012).

2. M. Sadhukhan and A. Tkatchenko, Phys. Rev. Lett. 118, 210402(2017).

3. D. V. Fedorov, M. Sadhukhan, M. Stoehr, and A. Tkatchenko, Phys. Rev. Lett. 121, 183401(2018).

 

Invited Speakers Program