Seminar by Prof. Shridhar R. Gadre, Interdisciplinary School of Scientific Computing, Savitribai Phule Pune University, Pune on "Energetics and Spectra of Large Molecules and Clustersby Correlated Methods"

30 Jan 2020
Seminar Room #350
Talk Title : ""Energetics and Spectra of Large Molecules and Clustersby Correlated Methods""
Abstract
The cost of high-level quantum chemical calculations is known to increase sharply with the system size, restricting their applicability to small- or medium-sized systems. For treating large molecules with correlated methods, several cost-effective strategies such as fragmentation-based approaches have been developed since 1970. I will discuss the development of molecular tailoring approach (MTA) in my laboratory [1] during the last two decades. It began with the aim of accurate calculation [2, 3] of molecular electron density and electrostatic potential of large molecules in 1994. Geometry optimization of large molecules, based on the set inclusion-exclusion principle, was built within the MTA framework around 2006 [4] and applied extensively to several large molecules and molecular clusters [5, 6]. MTA enables correlated calculations on off-the-shelf hardware, although it leads to errors of a few millihartrees (mH) vis-à-vis the respective full calculation energies. A grafting methodology, incorporating correction for the missing interactions due to fragmentation, was introduced and applied successfully for accurate energy estimation of (H2O)20 clusters [6]. Furthermore, the MTA, in conjunction with grafting correction, was effectively applied for an accurate yet inexpensive calculation of vibrational IR and Raman spectra of molecular clusters and real proteins [7, 8]. An automated code for fragmentation, balancing accuracy and efficiency is recently developed and available to users [9]. The talk will demonstrate the effective parallelization of the MTA code, pointing to the enormous potential of MTA for studying energetics and spectra of large molecules and clusters on a limited hardware.