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This work discusses how some of Schrödinger's latest innovations in digital chemical simulation accelerate materials discovery in displays. We will describe simulation tools to explore OLED materials degradation, film morphology from evaporative and solution molecular deposition, spectral predictions for light‐emitting processes, and excited state energy transfer. [ABSTRACT FROM AUTHOR]

We have entered a paradigm-changing era in the way chemists innovate. Many fields, such as automotive engineering and particle physics, rely today on accurate simulation before experimentation. In recent years, chemistry has entered a new phase of chemical solution design powered by a rich set of physics-based and augmented intelligence capabilities. This talk will present select case studies illustrating some of our latest physics-based simulation technology for developing and optimizing OLED materials. We will also introduce an enterprise informatics platform (LiveDesignTM) focused on chemical discovery, enabling multidisciplinary teams to amplify their development cycle with collaboration on a global scale. [ABSTRACT FROM AUTHOR]

We have developed and implemented pseudospectral time-dependent density-functional theory (TDDFT) in the quantum mechanics package Jaguar to calculate restricted singlet and restricted triplet, as well as unrestricted excitation energies with either full linear response (FLR) or the Tamm-Dancoff approximation (TDA) with the pseudospectral length scales, pseudospectral atomic corrections, and pseudospectral multigrid strategy included in the implementations to improve the chemical accuracy and to speed the pseudospectral calculations. The calculations based on pseudospectral time-dependent density-functional theory with full linear response (PS-FLR-TDDFT) and within the Tamm-Dancoff approximation (PS-TDA-TDDFT) for G2 set molecules using B3LYP/6-31G** show mean and maximum absolute deviations of 0.0015 eV and 0.0081 eV, 0.0007 eV and 0.0064 eV, 0.0004 eV and 0.0022 eV for restricted singlet excitation energies, restricted triplet excitation energies, and unrestricted excitation energies, respectively; compared with the results calculated from the conventional spectral method. The application of PS-FLR-TDDFT to OLED molecules and organic dyes, as well as the comparisons for results calculated from PS-FLR-TDDFT and best estimations demonstrate that the accuracy of both PS-FLR-TDDFT and PS-TDA-TDDFT. Calculations for a set of medium-sized molecules, including Cn fullerenes and nanotubes, using the B3LYP functional and 6-31G** basis set show PS-TDA-TDDFT provides 19- to 34-fold speedups for Cn fullerenes with 450-1470 basis functions, 11- to 32-fold speedups for nanotubes with 660-3180 basis functions, and 9- to 16-fold speedups for organic molecules with 540-1340 basis functions compared to fully analytic calculations without sacrificing chemical accuracy. The calculations on a set of larger molecules, including the antibiotic drug Ramoplanin, the 46-residue crambin protein, fullerenes up to C540 and nanotubes up to 14×(6,6), using the B3LYP functional and 6-31G** basis set with up to 8100 basis functions show that PS-FLR-TDDFT CPU time scales as N2.05 with the number of basis functions. © 2016 Wiley Periodicals, Inc. [ABSTRACT FROM AUTHOR]