Density-Functional Methods for Excited States.pdf

Density-Functional Methods for Excited States PDF

Nicolas Ferré

Date de parution

Density-Functional Methods for Excited States. Editors (view affiliations) Nicolas Ferré; Michael Filatov; Miquel Huix-Rotllant; Book. 179 Citations; 14 Mentions; 25k Downloads; Part of the Topics in Current Chemistry book series (TOPCURRCHEM, volume 368) Log in to check access. Buy eBook. USD 189.00 Buy eBook. USD 189.00 Instant download; Readable on all devices; Own it forever; Local sales

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Density-Functional Methods for Excited States.pdf


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Notes actuelles

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A density functional method for general excited … This chapter presents the development of a density functional theory (DFT)-based method for accurate, reliable treatment of various resonances in atoms. Many of these are known to be notorious for their strong correlation, proximity to more than one thresholds, degeneracy with more than one minima. Therefore these pose unusual challenges to both theoreticians and experimentalists. Our method

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The aim of this chapter is to present constricted variational density functional theory (CV-DFT), a DFT-based method for calculating excited-state energies. This method involves constructing from the ground-state orbitals, a new set of ‘occupied’ excited-state orbitals. Consequently, a constraint is applied to ensure that exactly one electron is fully transferred from the occupied to the Hartree–Fock and standard density functional …

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Density-Functional Methods for Excited States. Editors: Ferr é, Nicolas, Description of Conical Intersections with Density Functional Methods. Pages 445-476. Huix-Rotllant, Miquel (et al.) Preview Buy Chapter 30,19 € Show next xx. Read this book on SpringerLink Buy this book eBook 160,49 € price for Spain (gross) Buy eBook ISBN 978-3-319-22081-9; Digitally watermarked, DRM-free Density-Functional Methods for Excited States | …

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