JCP Perspective on CASCI

Check out the group’s new JCP Perspective article on complete active space configuration interaction (CASCI) methods. In it, we argue that CASCI offers many advantages over the more widely used CASSCF approach, and we present several insights into orbital selection. In addition, we argue that CASCI is not just suitable for studying nanomaterials, but that it is more suitable for describing electronic excitations in nanomaterials than in smaller molecular systems.

Nonradiative Recombination in Perovskites

Check out Mike’s new paper in JPCA!  In it, we analyze the low propensity for nonradiative recombination in lead halide perovskites by identifying and characterizing conical intersections in two models of the surface of CsPbBr3.  We only find conical intersections that are inaccessible upon excitation across the bulk band gap.  Analysis of the electronic structure around these intersections suggests that the ionic nature of the material contributes to the high energy of the intersections.

New Paper on Solution of the Vibrational Schrodinger Eq. around Conical Intersections

In Dmitry’s first paper in the group, he demonstrates that numerically exact solution of the vibrational Schrodinger equation in the adiabatic representation around a conical intersection in a finite basis is only possible if that basis contains discontinuous functions.  We demonstrate an approach based on a basis of discontinuous functions on a 2-D model and discussed how our approach could be extended to more dimensions.

New Year’s Eve Featured Article in JCP on Roaming H2

Check out our most recently article with the Dantus group, investigating the formation of H3+ by H2 roaming in thiols, for comparison with our past work in alcohols.  Though easier to ionize, H3+ yields in thiols are actually lower than in equivalent alcohols.  Electronic structure calculations carried out by recently-graduated Dantus group member and friend of the group Muath Nairat provide an interesting explanation.

Also, congrats to Muath, who is starting a postdoc in the Schlau-Cohen group at MIT!

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