M
Michael J. G. Peach
Researcher at Lancaster University
Publications - 29
Citations - 3269
Michael J. G. Peach is an academic researcher from Lancaster University. The author has contributed to research in topics: Density functional theory & Hybrid functional. The author has an hindex of 19, co-authored 28 publications receiving 2940 citations. Previous affiliations of Michael J. G. Peach include Free University of Berlin & Durham University.
Papers
More filters
Journal ArticleDOI
Excitation energies in density functional theory : an evaluation and a diagnostic test.
TL;DR: The study highlights the ambiguous nature of the term "charge transfer," providing insight into the observation that while many charge-transfer excitations are poorly described by GGA and hybrid functionals, others are accurately reproduced.
Journal ArticleDOI
Assessment of a Coulomb-attenuated exchange-correlation energy functional.
Michael J. G. Peach,Trygve Helgaker,Paweł Sałek,Thomas W. Keal,Ola B. Lutnæs,David J. Tozer,Nicholas C. Handy +6 more
TL;DR: The recently proposed CAM-B3LYP exchange-correlation energy functional, based on a partitioning of the r operator in the exchange interaction into long- and short-range components, is assessed for the determination of molecular thermochemistry, structures, and second order response properties.
Journal ArticleDOI
Influence of Triplet Instabilities in TDDFT.
TL;DR: The use of the Tamm-Dancoff approximation (TDA) significantly improves the problematic triplet excitation energies, recovering the correct state ordering in benzoquinone; it also affects the corresponding singlet states, recover the correctState ordering in naphthalene.
Journal ArticleDOI
Overcoming Low Orbital Overlap and Triplet Instability Problems in TDDFT
TL;DR: The study illustrates the synergy between overlap and stability and highlights the success of a combined, Coulomb-attenuated Tamm-Dancoff approach.
Journal ArticleDOI
Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals
TL;DR: Short-range corrected hybrid functionals are shown to reduce the error in the computed core excitation energies for first and second row nuclei in a range of molecules to a level approaching that observed in more traditional excited states calculations in the ultraviolet region.