Arbitrarily accurate quantum alchemy

Guido Falk von Rudorff

doi:10.1063/5.0073941

Arbitrarily accurate quantum alchemy

Guido Falk von Rudorff (Corresponding author)

Computational Materials Physics

Publications: Contribution to journal › Article › Peer Reviewed

Original language	English
Article number	224103
Number of pages	9
Journal	Journal of Chemical Physics
Volume	155
Issue number	22
Early online date	8 Dec 2021
DOIs	https://doi.org/10.1063/5.0073941
Publication status	Published - 14 Dec 2021

Funding

This work was supported by the von Lilienfeld lab at the University of Vienna. The computational results presented have, in part, been achieved using the Vienna Scientific Cluster (VSC). The author thanks O. Anatole von Lilienfeld, Enrico Tapavicza, Dirk Bakowies,& nbsp;Max & nbsp;Schwilk, Simon Krug, Giorgio Domenichini, and Michael Sahre for helpful discussions.

Austrian Fields of Science 2012

103006 Chemical physics
102009 Computer simulation

Keywords

MOLECULAR-ORBITAL METHODS
GAUSSIAN-BASIS SETS
DENSITY-FUNCTIONAL THEORY
NONNUCLEAR ATTRACTORS
LINEAR-RESPONSE
ATOMS LI
CHEMISTRY
DERIVATIVES
PRINCIPLES
CONSTANTS

Access to Document

10.1063/5.0073941Licence: CC BY 4.0

https://phaidra.univie.ac.at/o:1588271Licence: CC BY 4.0

Cite this

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title = "Arbitrarily accurate quantum alchemy",

keywords = "MOLECULAR-ORBITAL METHODS, GAUSSIAN-BASIS SETS, DENSITY-FUNCTIONAL THEORY, NONNUCLEAR ATTRACTORS, LINEAR-RESPONSE, ATOMS LI, CHEMISTRY, DERIVATIVES, PRINCIPLES, CONSTANTS",

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KW - GAUSSIAN-BASIS SETS

KW - DENSITY-FUNCTIONAL THEORY

KW - NONNUCLEAR ATTRACTORS

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KW - CHEMISTRY

KW - DERIVATIVES

KW - PRINCIPLES

KW - CONSTANTS

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Arbitrarily accurate quantum alchemy

Funding

Austrian Fields of Science 2012

Keywords

Access to Document

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