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Time-Dependent Density-Functional Theory in Massively Parallel Computer Architectures: The Octopus Project
(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 ...
Machine learning exciton dynamics
(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, ...
Linear-Algebraic Bath Transformation for Simulating Complex Open Quantum Systems
(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 ...
A Bayesian approach to calibrating high-throughput virtual screening results and application to organic photovoltaic materials
(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 ...