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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Accurate prediction of core-level spectra of radicals at density functional theory cost via square gradient minimization and recoupling of mixed configurations.
Diptarka Hait,Eric A. Haugen,Zheyue Yang,Katherine J. Oosterbaan,Stephen R. Leone,Martin Head-Gordon +5 more
TL;DR: Hait et al. as mentioned in this paper employed the recently developed square gradient minimization (SGM) algorithm to reliably avoid variational collapse and study the effectiveness of orbital optimized density functional theory (DFT) at predicting second period element 1s core-level spectra of open-shell systems.
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Higher order singular value decomposition in quantum chemistry
TL;DR: In this article, higher order singular value decomposition is studied in the context of quantum chemistry, with particular focus on the decomposition of the 𝒯 2 amplitudes obtained from second order Moller Plesset perturbation (MP2) theory calculations.
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Benchmarking the Performance of the ReaxFF Reactive Force Field on Hydrogen Combustion Systems.
Luke W. Bertels,Lucas B. Newcomb,Mohammad Alaghemandi,Jason R. Green,Martin Head-Gordon,Martin Head-Gordon +5 more
TL;DR: This work benchmark the performance of several common parameterizations of the ReaxFF potential against higher-level quantum mechanical (QM) approaches and demonstrates instances where these parameterizations fail both quantitatively and qualitatively to describe reactive events relevant for hydrogen combustion systems.
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Penalty functions for combining coupled-cluster and perturbation amplitudes in local correlation methods with optimized orbitals
TL;DR: In this paper, the authors investigated the effect of symmetry-breaking in local active space correlation models based on the coupled-cluster doubles (CCD) model and the generalized valence bond perfect pairing (GVB-PP) model.
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A finite difference Davidson procedure to sidestep full ab initio hessian calculation: application to characterization of stationary points and transition state searches.
TL;DR: The finite-difference Davidson method is a viable alternative to full hessian calculation for stationary point characterization and TS search particularly when analytical hessians are not available or require substantial computational effort.