Martin Head-Gordon

20PUBLICATIONS
141CO-AUTHORS
Mathematical aspects of general relativityTheoretical quantum chemistryCondensed matter modelling and density functional theoryMathematical aspects of classical mechanics, quantum mechanics and quantum information theoryRadiation and matter
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Publications (20)

|Oct 31, 2021
Approaching the basis set limit in Gaussian-orbital-based periodic calculations with transferability: Performance of pure density functionals for simple semiconductors.

Joonho Lee, Xintian Feng, Leonardo A Cunha

|Sep 02, 2021
Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package.

Evgeny Epifanovsky, Andrew T B Gilbert, Xintian Feng

|Jul 09, 2021
Exploring spin symmetry-breaking effects for static field ionization of atoms: Is there an analog to the Coulson-Fischer point in bond dissociation?

Leonardo A Cunha, Joonho Lee, Diptarka Hait

|Jul 09, 2021
Revealing the nature of electron correlation in transition metal complexes with symmetry breaking and chemical intuition.

James Shee, Matthias Loipersberger, Diptarka Hait

|Feb 20, 2021
Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems.

Diptarka Hait, Yu Hsuan Liang, Martin Head-Gordon

|Oct 09, 2020
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

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Frequent Collaborators

7 joint publications

Diptarka Hait

7 joint publications

Joonho Lee

2 joint publications

Teresa Head-Gordon

2 joint publications

Xintian Feng