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.
Papers
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Journal ArticleDOI
Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes.
David W. Small,David W. Small,Keith V. Lawler,Keith V. Lawler,Martin Head-Gordon,Martin Head-Gordon +5 more
TL;DR: An efficient implementation of the coupled cluster valence bond (CCVB) model is described, which allows it to achieve correct energy profiles when covalent bonds are broken, while maintaining proper spin symmetry and size extensivity.
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Tractable spin-pure methods for bond breaking: Local many-electron spin-vector sets and an approximate valence bond model
TL;DR: From this, a model that is computationally simple, spin pure, size consistent, and able to properly treat molecules as they dissociate into atoms or fragments is set up.
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Implementation of generalized valence bond-inspired coupled cluster theories
TL;DR: An implementation of the recently proposed imperfect pairing (IP) and generalized valence bond restricted coupled cluster (GVB-RCC) methods based on repeated construction of Coulomb and exchange matrices is presented.
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Configuration interaction with single substitutions for excited states of open-shell molecules
David Maurice,Martin Head-Gordon +1 more
TL;DR: In this paper, a comparison of restricted open-shell (spin-adapted) and unrestricted single-excitation configuration interaction (ROCIS and UCIS) for open shell systems is presented.
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Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds.
Daniel S. Levine,Paul R. Horn,Paul R. Horn,Yuezhi Mao,Yuezhi Mao,Martin Head-Gordon,Martin Head-Gordon +6 more
TL;DR: An energy decomposition analysis (EDA) is designed to gain a deeper understanding of single chemical bonds, that is, those in which the interacting fragments are doublet open-shell systems but the supersystem is closed-shell.