M
Martin Head-Gordon
Researcher at University of California, Berkeley
Publications - 624
Citations - 87792
Martin Head-Gordon is an academic researcher from University of California, Berkeley. The author has contributed to research in topics: Density functional theory & Excited state. The author has an hindex of 108, co-authored 571 publications receiving 75747 citations. Previous affiliations of Martin Head-Gordon include Goethe University Frankfurt & Monash University, Clayton campus.
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Regularized Orbital-Optimized Second-Order Møller–Plesset Perturbation Theory: A Reliable Fifth-Order-Scaling Electron Correlation Model with Orbital Energy Dependent Regularizers
TL;DR: Two new classes of regularizers that cope with offending denominators in the single-reference second-order Møller-Plesset perturbation theory (MP2) are derived and assessed and it is shown that regularized OOMP2 methods successfully capture strong biradicaloid characters.
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Time-Dependent Density Functional Study of the Electronic Excited States of Polycyclic Aromatic Hydrocarbon Radical Ions
TL;DR: In this article, a uniform, comprehensive theoretical interpretation of spectroscopic data is presented for 51 radical ion species of polycyclic aromatic hydrocarbons (PAHs) with the aid of (Tamm−Dancoff) time-dependent density functional theory (TDDFT).
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Single-reference theories of molecular excited states with single and double substitutions
TL;DR: In this article, Quadratic configuration interaction (QCISD) and coupled-cluster theory (CCSD) are obtained in a time-dependent linear response framework, together with the CISD method.
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How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
TL;DR: A database of benchmark static polarizabilities for 132 small species at equilibrium geometry is developed, using coupled cluster theory through triple excitations (extrapolated to the complete basis set limit), for the purpose of developing and assessing density functionals.
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Ab initio quantum chemistry calculations on the electronic structure of heavier alkyne congeners: diradical character and reactivity.
TL;DR: The electronic structure of the heavier congeners of alkynes has been studied with emphasis on characterizing their extent of diradical character, and there appears to be very little energy penalty for large geometric distortions that convert from one ordering to the other on the singlet surface.