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 ***
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
OUR LATEST RESEARCH
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: http://arxiv.org/abs/1605.03398] [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).