Potential Functional Embedding Theory at the Correlated Wave Function Level. 1. Mixed Basis Set Embedding

Jin Cheng, Florian Libisch, Kuang Yu, Mohan Chen, Johannes M. Dieterich, Emily A. Carter

Research output: Contribution to journalArticle

11 Scopus citations

Abstract

Embedding theories offer an elegant solution to overcome intrinsic algorithmic scaling and accuracy limitations of simulation methods. These theories also promise to achieve the accuracy of high-level electronic structure techniques at near the computational cost of much less accurate levels of theory by exploiting positive traits of multiple methods. Of crucial importance to fulfilling this promise is the ability to combine diverse theories in an embedding simulation. However, these methods may utilize different basis set and electron-ion potential representations. In this first part of a two-part account of implementing potential functional embedding theory (PFET) at a correlated wave function level, we discuss remedies to basis set and electron-ion potential discrepancies and assess the performance of the PFET scheme with mixed basis sets.

Original languageEnglish (US)
Pages (from-to)1067-1080
Number of pages14
JournalJournal of Chemical Theory and Computation
Volume13
Issue number3
DOIs
StatePublished - Mar 14 2017

All Science Journal Classification (ASJC) codes

  • Computer Science Applications
  • Physical and Theoretical Chemistry

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