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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A near linear-scaling smooth local coupled cluster algorithm for electronic structure
TL;DR: Subotnik and Head-Gordon as mentioned in this paper proposed an algorithm for computing smooth local coupled-cluster singles-doubles (LCCSD) correlation energies of quantum mechanical systems, which leads to smooth potential energy surfaces and yields large computational savings.
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The Theoretical Prediction of Molecular Radical Species: a Systematic Study of Equilibrium Geometries and Harmonic Vibrational Frequencies
TL;DR: In this article, a systematic study of the accuracy of structures and frequencies of 33 small radical molecules is presented as predicted by Hartree−Fock (HF) theory, second-order Moller−Plesset (MP2), coupled-cluster singles and doubles (CCSD), and gradient-corrected density functional theory with 3-parameter exact exchange mixing (B3LYP).
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Rotating around the quartic angular momentum barrier in fast multipole method calculations
TL;DR: In this article, a fast multipole method (FMM) is proposed to evaluate the potential interactions of point charges in time scaling linearly with the number of points in the system.
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Semiempirical double-hybrid density functional with improved description of long-range correlation.
TL;DR: Within the cc-pVTZ atomic orbital basis, the ability to find a parametrization scheme which is simultaneously able to describe thermochemistry and weakly bound systems with a satisfactory degree of accuracy is demonstrated.
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Excited states theory for optimized orbitals and valence optimized orbitals coupled-cluster doubles models
TL;DR: In this article, the authors introduced an excited state theory for the optimized orbital coupled cluster doubles (OO-CCD) and valence optimized orbital Coupled Clustering Doubles (VOO)-CCD models, and derived the equations for transition energies using a similarity transformed Hamiltonian.