A Caltech Library Service

Accurate and robust wavefunction embedding methodologies

Goodpaster, Jason D. and Barnes, Taylor A. and Miller, Thomas F. (2014) Accurate and robust wavefunction embedding methodologies. In: 247th ACS National Meeting & Exposition, March 16-20, 2014, Dallas, TX.

Full text is not posted in this repository. Consult Related URLs below.

Use this Persistent URL to link to this item:


We describe embedded d. functional theory (e-DFT) methods that avoid approxns. to the kinetic energy functional and provide a formally exact approach to performing electronic structure calcns. in the e-DFT framework. This framework allows systems to be divided into smaller subsystems which can be treated at different levels of theory, with the inter-subsystem potential calcd. using our e-DFT protocol. We use this framework to develop robust wavefunction embedding methods. This allows for wavefunction calcns. to be used in regions of large systems where DFT is known to perform poorly, such as van der Waals interactions and strongly correlated electrons. We discuss d. partitioning strategies for e-DFT and the accuracy of this multilevel method.

Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription Website
Goodpaster, Jason D.0000-0001-6461-4501
Miller, Thomas F.0000-0002-1882-5380
Additional Information:© 2014 American Chemical Society.
Record Number:CaltechAUTHORS:20140430-150017261
Persistent URL:
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:45373
Deposited By: Tony Diaz
Deposited On:30 Apr 2014 22:17
Last Modified:09 Mar 2020 13:18

Repository Staff Only: item control page