The recently implemented energy-specific formulation of equation-of-motion coupled cluster theory (ES-EOM-CC) allows for the direct calculation of high energy excitations. It is now possible to calculate Rydberg and core excitations within the coupled cluster framework using solutions to CIS as initial guesses. This technique is also applicable to the partitioned equation-of-motion perturbation theory approach (P-EOM-MBPT2), which achieves similar results to EOM-CCSD at a much lower cost. This work is published in The Journal Chemical Theory and Computation and is now available online here.

The group’s productive start to the new year continues: two new publications have now been accepted! Feizhi Ding was part of a collaborative work with Alex K.-Y. Jen’s group at the University of Washington that resulted in a publication titled “Solution-Processible Highly Conducting Fullerenes” in Advanced Materials. Feizhi provided DFT calculations to probe detailed information about the electron transfer pathways in fulleropyrrolidinium ions (FPI), which were synthesized and characterized by the Jen group. The paper is now available online.

Craig Chapman’s first paper as corresponding author, titled “Solvent Effects on Intramolecular Charge Transfer Dynamics in a Fullerene Derivative,” was just accepted in the Journal of Physical Chemistry A. This paper uses the methods of real-time time-dependent density functional theory developed by the group to investigate the exciton dynamics in the C60 derivative, C60:DMA (DMA = dimethylanaline), including the solvent effects in the real-time time-dependent polarizable continuum model. The article is now available online.

The result of a productive summer: three new publications now available online! Joseph May and Jeremy Lehner’s paper, titled “Transition State Search Using a Guided Direct Inversion in the Iterative Subspace Method,” was just published in the Journal of Chemical Theory and Computation. This paper presents a hybrid geometry optimization method for locating transition states combining the power of RFO and DIIS methods while making use of the unique nature of the transition state of a molecule. The paper is available online.

Phu Nguyen, Feizhi Ding, and Sean Fischer’s paper, titled “Solvated First-Principles Excited-State Charge-Transfer Dynamics with Time-Dependent Polarizable Continuum Model and Solvent Dielectric Relaxation,” was just published in the Journal of Physical Chemistry Letters. This paper describes an exciting new method in which the solvent implicit reaction field is coupled to the time-dependent electronic density of the solute molecule allowing the study of solvent effects on the dynamics of charge-transfer processes. The paper is available online.

Feizhi Ding was part of a collaborative work with Alex K.-Y. Jen’s group at the University of Washington that resulted in a publication titled “Improved Charge Transport and Absorption Coefficient in Indacenodithieno[3,2-b]thiophene-based Ladder-Type Polymer Leading to Highly Efficient Polymer Solar Cells” in Advanced Materials. Feizhi provided DFT calculations to probe detailed information about oscillator strength, optimized geometry, and wave-function distribution of PIDT-DFBT and PIDTT-DFBT polymers, which were synthesized and characterized by the Jen group. The paper is now available online.

Wenkel Liang’s paper, “Modeling Ultrafast Solvated Electronic Dynamics Using Time-Dependent Density Functional Theory and Polarizable Continuum Model,” was accepted for publication in the Journal of Physical Chemistry A. This is the group’s first publication of 2012!