Excitonic Coupled-cluster Theory for Large-scale Electronic Structure Calculations
Poster Number
14a
Introduction/Abstract
Highly accurate simulations of the quantum mechanics that underlie chemical bonding and chemical reactivity are generally very expensive.
Purpose
We conduct research aimed at better understanding the relevant physics, in order to perform simulations of chemical phenomena much more efficiently.
Method
We base our approach on the intuition that is common to all chemists, that the behaviors of individual electrons are eventually subsumed by the properties of atoms, fragments and functional groups, though these may be heavily perturbed. By careful accounting for the electronic physics within a fragment, we can build up a highly compressed set of collective coordinates that describe in detail how fragments interact with each other, without further need of computationally expensive recourse to the original degrees of freedom.
Results
In pilot tests of our methodology, we have shown that we can obtain better accuracy than present state-of-the-art methods for a fraction of the computational cost. Most importantly, our method scales very favorably with system size, bringing within range systems that are well out of range for traditional methods.
Significance
This work opens the door to detailed simulations of chemical phenomena in complex environments, where solvent and delocalized bonding can play a role, and where the quantum details of chemical bonding are indispensable.
Location
DeRosa University Center
Format
Poster Presentation
Poster Session
Morning 10am-12pm
Excitonic Coupled-cluster Theory for Large-scale Electronic Structure Calculations
DeRosa University Center
Highly accurate simulations of the quantum mechanics that underlie chemical bonding and chemical reactivity are generally very expensive.
