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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Fast Sparse Cholesky Decomposition and Inversion using Nested Dissection Matrix Reordering.
TL;DR: An efficient, yet nonlinear scaling, algorithm for the computation of Cholesky factors of sparse symmetric positive definite matrices and their inverses is presented, based on graph theory and does not involve any kind of numerical thresholding.
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Simulating the absorption spectra of helium clusters (N = 70, 150, 231, 300) using a charge transfer correction to superposition of fragment single excitations
Qinghui Ge,Yuezhi Mao,Alec F. White,Alec F. White,Evgeny Epifanovsky,Kristina D. Closser,Martin Head-Gordon,Martin Head-Gordon +7 more
TL;DR: ALMO-CIS+CT is shown to recover most of the error caused by neglecting charge transfer in ALMO- CIS and has comparable accuracy to standard CIS for helium clusters, and is able to treat helium clusters with hundreds of atoms using modest computing resources.
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An Orbital-Based Definition of Radical and Multiradical Character
TL;DR: In this article, a definition for radical and general m-fold multiradical character of molecular systems is formulated and a method for finding the orbitals in which lone or odd electrons most often reside is proposed.
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Achieving High-Accuracy Intermolecular Interactions by Combining Coulomb-Attenuated Second-Order Møller-Plesset Perturbation Theory with Coupled Kohn-Sham Dispersion.
Yuanhang Huang,Matthew Goldey,Matthew Goldey,Martin Head-Gordon,Martin Head-Gordon,Gregory J. O. Beran +5 more
TL;DR: Here, it is demonstrated that one can avoid calculating the long-range MP2 correlation by attenuating the Coulomb operator, allowing the dispersion correction to handle theLong-range interactions inexpensively.
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Stripping away ion hydration shells in electrical double-layer formation: Water networks matter.
Serena R. Alfarano,Simone Pezzotti,Simone Pezzotti,Christopher J. Stein,Christopher J. Stein,Zhou Lin,Zhou Lin,Federico Sebastiani,Sarah Funke,Claudius Hoberg,Inga Kolling,Chun Yu Ma,Katja Mauelshagen,Thorsten Ockelmann,Gerhard Schwaab,Li Fu,Jean-Blaise Brubach,Pascale Roy,Martin Head-Gordon,Martin Head-Gordon,Kristina Tschulik,Marie-Pierre Gaigeot,Martina Havenith +22 more
TL;DR: In this article, the double-layer formation at the solid/electrolyte interface was studied with ultrabright synchrotron light as a source and rationalized by molecular dynamics simulations and electronic-structure calculations.