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Title: Communication: A simplified coupled-cluster Lagrangian for polarizable embedding

A simplified coupled-cluster Lagrangian, which is linear in the Lagrangian multipliers, is proposed for the coupled-cluster treatment of a quantum mechanical system in a polarizable environment. In the simplified approach, the amplitude equations are decoupled from the Lagrangian multipliers and the energy obtained from the projected coupled-cluster equation corresponds to a stationary point of the Lagrangian.
Authors:
;  [1]
  1. Karlsruhe Institute of Technology (KIT), Institute of Physical Chemistry, Theoretical Chemistry Group, KIT Campus South, P.O. Box 6980, 76049 Karlsruhe (Germany)
Publication Date:
OSTI Identifier:
22493676
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 4; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; AMPLITUDES; DECOUPLING; EQUATIONS; LAGRANGIAN FUNCTION; POLARIZATION; QUANTUM MECHANICS; QUANTUM SYSTEMS