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

Journal article
(Original article)


Publication Details

Author(s): Erhard J, Bleiziffer P, Görling A
Journal: Physical Review Letters
Publisher: American Physical Society
Publication year: 2016
Volume: 117
Journal issue: 14
ISSN: 1079-7114
Language: English


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.



FAU Authors / FAU Editors

Bleiziffer, Patrick
Lehrstuhl für Theoretische Chemie
Erhard, Jannis
Lehrstuhl für Theoretische Chemie
Görling, Andreas Prof. Dr.
Lehrstuhl für Theoretische Chemie


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


Research Fields

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Erhard, J., Bleiziffer, P., & Görling, A. (2016). Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability. Physical Review Letters, 117(14). https://dx.doi.org/10.1103/PhysRevLett.117.143002

MLA:
Erhard, Jannis, Patrick Bleiziffer, and Andreas Görling. "Power Series Approximation for the Correlation Kernel Leading to Kohn-Sham Methods Combining Accuracy, Computational Efficiency, and General Applicability." Physical Review Letters 117.14 (2016).

BibTeX: 

Last updated on 2018-18-11 at 13:50