Browsing Faculty of Arts and Sciences by Keyword "computational physics"

Now showing items 1-4 of 4

    • A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials 

      Pyzer-Knapp, Edward O.; Simm, Gregor N.; Aspuru-Guzik, Alan (Royal Society of Chemistry (RSC), 2016)
      A novel approach for calibrating quantum-chemical properties determined as part of a high-throughput virtual screen to experimental analogs is presented. Information on the molecular graph is extracted through the use of ...

    • Linear-Algebraic Bath Transformation for Simulating Complex Open Quantum Systems 

      Huh, Joonsuk; Mostame, Sarah; Fujita, Takatoshi; Yung, Man-Hong; Aspuru-Guzik, Alan (IOP Publishing, 2014)
      In studying open quantum systems, the environment is often approximated as a collection of non-interacting harmonic oscillators, a configuration also known as the star-bath model. It is also well known that the star-bath ...

    • Machine learning exciton dynamics 

      Hase, Florian; Valleau, Stephanie; Pyzer-Knapp, Edward; Aspuru-Guzik, Alan (Royal Society of Chemistry (RSC), 2016)
      Obtaining the exciton dynamics of large photosynthetic complexes by using mixed quantum mechanics/molecular mechanics (QM/MM) is computationally demanding. We propose a machine learning technique, multi-layer perceptrons, ...

    • Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The Octopus Project 

      Andrade, Xavier; Alberdi-Rodriguez, Joseba; Strubbe, David A.; Oliveira, Micael J. T.; Nogueira, Fernando; Castro, Alberto; Muguerza, Javier; Arruabarrena, Agustin; Louie, Steven G.; Aspuru-Guzik, Alan; Rubio, Angel; Marques, Miguel A. L. (Institute of Physics, 2012)
      Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of ...