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
More filters
Journal ArticleDOI
Approaching closed-shell accuracy for radicals using coupled cluster theory with perturbative triple substitutions
TL;DR: In this article, the erratic performance of CCSD(T) for radicals is analyzed using non-Hartree-Fock references as a starting point for correlations and by testing the (2) approach as an alternative to (T), for including higher-order correlation effects.
Journal ArticleDOI
Efficient implementation of the pair atomic resolution of the identity approximation for exact exchange for hybrid and range- separated density functionals.
TL;DR: An efficient new molecular orbital (MO) basis algorithm is reported implementing the pair atomic resolution of the identity approximation (PARI) to evaluate the exact exchange contribution (K) to self-consistent field methods, such as hybrid and range-separated hybrid density functionals.
Journal ArticleDOI
Accurate local approximations to the triples correlation energy: formulation, implementation and tests of 5th-order scaling models
TL;DR: In this article, two non-iterative computational models are designed around this observation, ionic2 and ionic*, which recover around 95% of the triples correlation energy (in the large-molecule limit).
Journal ArticleDOI
Simulations of femtosecond laser-induced desorption of co from cu(100)
TL;DR: In this paper, trajectory calculations of laser-induced desorption of CO from Cu(100) were performed employing molecular dynamics with electronic frictions and fluctuating forces to account for nonadiabatic energy exchange between nuclear and electronic degrees of freedom.
Journal ArticleDOI
Transition state-finding strategies for use with the growing string method.
TL;DR: The substring strategy used in combination with the modified-GSM has been demonstrated to be an efficient transition state-finding strategy for a wide range of types of reactions.