Check out Andy’s new paper in JCTC! It describes a novel method for modeling electron dynamics in an electric field: Floquet time-dependent configuration interaction. We also demonstrate that it works well for modeling dynamics in ultrafast pulses, despite the fact that Floquet theory is only rigorously valid for a continuous-wave field.
Check out Mike’s new paper in J. Chem. Phys. It describes a new approach to approximating the decoherence time in our Ehrenfest with Collapse to a Block (TAB) nonadiabatic molecular dynamics method, which provides accurate results without empirical fitting.
Check out Fangchun’s most recent paper. In collaboration with MSU colleagues in the Dantus and Beck groups, we investigated the competition between S1 and S2 emission in cyanine dyes. This article will appear in a virtual special issue celebrating the 125th Anniversary of JPC.
Check out Caitlin’s new paper in J. Phys. Chem. Lett.! In collaboration with the experimental groups of Warren Beck (Michigan St.) and Greg Van Patten (Middle Tennessee St.), we shed light on the complex ligand motions that lead to hot carrier cooling in CdSe quantum dots. This is our first foray into hot carrier cooling, and work continues to determines how the structure of the surface ligands determine the cooling rate. Nice work, Caitlin!
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.
Check out Fangchun and Wei-Tao’s new paper in J. Mater. Chem. C! In collaboration with experimentalists in the Borhan and Lunt groups at MSU, they developed a microscopic understanding of how cyanine dyes can be designed to have large Stokes shifts, desirable for applications is solar energy conversion, biomedical imaging, and other areas. This work is a JMCC HOT paper!
Check out Mike’s new paper in JCP. It demonstrates the need for special care when decoherence corrections are applied to systems with more than two electronic states. This is an essential step toward our goal of performing accurate nonadiabatic molecular dynamics simulations in dense manifolds of electronic states.
Check out Dmitry’s new paper in JPCL, describing our new method for modeling nonadiabatic molecular dynamics in dense manifolds of electronic states. In short, it does not require full knowledge of the many electronic PESs involved in the dynamics, but does not suffer from well-known problems arising from the mean-field nature of Ehrenfest dynamics.
Check out Wei-Tao’s newest paper in JPC C, describing an AIMD study of nanoparticle models containing multiple dangling bond defects. We find that nuclear relaxation effectively uncouples neighboring defects, even at very short range, resulting in recombination dynamics that are nearly identical to those observed in isolated defects.
Better late than never: Check out our recent perspective article in PCCP, arguing that the lowest energy conical intersections are inherently local feature of molecules. That is, they arise from spatially local distortions of the geometric and electronic structure. This locality has important consequences for photochemistry and photophysics.