Erhard J, Bleiziffer P, Görling A (2016)
Publication Language: English
Publication Status: Published
Publication Type: Journal article, Original article
Publication year: 2016
Publisher: American Physical Society
Book Volume: 117
Article Number: 143002
Journal Issue: 14
DOI: 10.1103/PhysRevLett.117.143002
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.
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).
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