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Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability

Jannis Erhard, Patrick Bleiziffer, and Andreas Görling
Phys. Rev. Lett. 117, 143002 – Published 26 September 2016
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Abstract

A power series approximation for the correlation kernel of time-dependent density-functional theory is presented. Using this approximation in the adiabatic-connection fluctuation-dissipation (ACFD) theorem leads to a new family of Kohn-Sham methods. The new methods yield reaction energies and barriers of unprecedented accuracy and enable a treatment of static (strong) correlation with an accuracy of high-level multireference configuration interaction methods but are single-reference methods allowing for a black-box-like handling of static correlation. The new methods exhibit a better scaling of the computational effort with the system size than rivaling wave-function-based electronic structure methods. Moreover, the new methods do not suffer from the problem of singularities in response functions plaguing previous ACFD methods and therefore are applicable to any type of electronic system.

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  • Received 24 March 2016

DOI:https://doi.org/10.1103/PhysRevLett.117.143002

© 2016 American Physical Society

Physics Subject Headings (PhySH)

Atomic, Molecular & OpticalCondensed Matter, Materials & Applied Physics

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Improving Electronic Structure Calculations

Published 26 September 2016

A new approach to calculating the properties of molecules and solids may offer higher accuracy at reasonable computational cost, accelerating the discovery of useful materials.

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Authors & Affiliations

Jannis Erhard, Patrick Bleiziffer*, and Andreas Görling

  • Lehrstuhl für Theoretische Chemie, Universität Erlangen-Nürnberg, Egerlandstrasse 3, D-91058 Erlangen, Germany

  • *Present address: Laboratory of Physical Chemistry, ETH Zürich, CH-8093 Zürich, Switzerland.
  • andreas.goerling@fau.de

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Issue

Vol. 117, Iss. 14 — 30 September 2016

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