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Double hybrid DFT review [Open Access]
Dedicated to the memory of Walter Thiel (1947-2019)
Leo Radom festschrift in JPC A

Edited by Amir Karton, Peter Gill, and yours truly


*** 2017 Israel Chemical Society Prize for Excellence ***
[Announcement January 9, 2018 at the ICS website]

Welcome to the website of Gershom (Jan M.L.) Martin and his research group at Weizmann.

Our pri­mary field of research is com­pu­ta­tional quan­tum chem­istry. Our research phi­los­o­phy is based on a “two-dimensional synergy”:

  • in one dimen­sion, between the­ory and applications

  • in the other dimen­sion, between wavefunction-based ab ini­tio meth­ods and DFT (den­sity func­tional the­ory).

DFT appli­ca­tions mostly focus on homoge­nous catal­y­sis by late tran­si­tion metal com­plexes (col­lab­o­ra­tions with the exper­i­men­tal groups of David Mil­stein, Ronny Neu­mann, and Milko van der Boom). Some of these applications are related to renew­able energy and hydro­gen storage.

Ab ini­tio appli­ca­tions mostly focus on bench­mark­ing DFT meth­ods, but also on atmos­pheric chem­istry and com­bus­tion processes. Recently we have ventured increasingly into noncovalent interactions, especially between biomolecules.

Very accu­rate com­pu­ta­tional ther­mo­chem­istry is the cen­ter­piece of our ab ini­tio the­ory work, most recently with our devel­op­ment of “W4 the­ory” (Weizmann-4), which offers unprece­dented accu­racy at still-tractable com­pu­ta­tional cost. Increasingly, we have come to rely on explicitly correlated methods because of their superlative basis set convergence properties.

Our DFT devel­op­ment has been cen­tered mostly on devel­op­ing more ‘uni­ver­sal’ func­tion­als. Our BMK func­tional (Boese-Martin for Kinet­ics) was the first to yield sim­i­lar accu­racy for equi­lib­rium ther­mo­chem­istry and bar­rier heights, while our recent DSD-PBEP86-D3BJ and DSD-PBEP86-NL dou­ble hybrids offers accu­racy and uni­ver­sal­ity not dis­sim­i­lar to com­pos­ite ab ini­tio meth­ods — but at a frac­tion of the cost.


83rd Annual Meeting of the Israel Chemical Society
David Intercontinental Hotel
Tel Aviv, Israel, February 13-14, 2018
58th Sanibel Symposium
St. Simon's Island, February 18-23, 2018
27th Austin Symposium on Molecular Structure and Dynamics

Dallas, TX, March 3-5, 2018
2nd Virtual Winter School on Computational Chemistry
January 31-February 2, 2018
16th International Congress of Quantum Chemistry
June 18-23, 2018, Menton, France
2nd European Symposium on Chemical Bonding
September 2-9, 2018, Oviedo, Spain



REVIEW: Empirical double-hybrid density functional theory: A "third way" in between wave function theory and density functional theory. Israel Journal of Chemistry 60, 787-804 (2020). 
[OPEN ACCESS: DOI: 10.1002/ijch.201900114;]  

Are the basis set limits for CCSD and CCSD-F12b thermochemically compatible? Short answer: yes. Long answer: J. Chem. Phys. 144, 214101 (2016). [DOI: 10.1063/1.4952410; ArXiv preprint:]  [PDF Courtesy of Publisher]

"The S66x8 benchmark for noncovalent interactions revisited: explicitly correlated ab initio methods and density functional theory", Physical Chemistry Chemical Physics 18, 20905-20925 (2016). 

[DOI: 10.1039/C6CP00688D] [Get Open Access Article] [Journal back cover, special issue: 
Developments in Density Functional Theory]

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