Title

Excitonic Coupled-cluster Theory for Large-scale Electronic Structure Calculations

Poster Number

14a

Lead Author Affiliation

Chemistry

Lead Author Status

Faculty

Second Author Affiliation

Chemistry/PCSP

Second Author Status

Doctoral Student

Introduction

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

This document is currently not available here.

Share

COinS
 
Apr 28th, 10:00 AM Apr 28th, 12:00 PM

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.