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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How Accurate Is Density Functional Theory at Predicting Dipole Moments? An Assessment Using a New Database of 200 Benchmark Values
TL;DR: This new database is used to assess the performance of 88 popular or recently developed density functionals and suggests that double hybrid functionals perform the best, yielding dipole moments within about 3.6-4.5% regularized RMS error versus the reference values.
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A tensor formulation of many-electron theory in a nonorthogonal single-particle basis
TL;DR: In this paper, the tensor approach is applied to formulate theories of electron correlation in nonorthogonal basis sets, and the resulting equations are manifestly invariant to non-orthogonally basis transformations.
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Non-iterative local second order Møller–Plesset theory
TL;DR: In this paper, the second order Moller-Plesset perturbation theory (MP2) is formulated in terms of atom-centred occupied and virtual orbitals, and a new parameter-free atoms-in-molecules local approximation is employed to reduce the cost of the calculation to cubic scaling.
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Efficient exploration of reaction paths via a freezing string method.
TL;DR: A simple method to build an approximate reaction path through a combination of interpolation and optimization that is an efficient way to identify complex transition states with significant cost savings over existing methods, particularly when high quality linear synchronous transit interpolation is employed.
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A second-order perturbative correction to the coupled-cluster singles and doubles method: CCSD(2)
TL;DR: In this paper, a new ansatz for developing perturbative corrections to methods based on coupled-cluster theory was introduced, and applied to the CCSD(2) method to study the double dissociation of water and to calculate spectroscopic constants of first row diatomic molecules.