The Changing Relationship Between Simulation and Experiment: The Case of Quantum Chemistry

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Many disciplines and scientific fields have undergone a computational turn in the past several decades. This paper analyzes this sort of turn by investigating the case of computational quantum chemistry. The main claim is that the transformation from quantum to computational quantum chemistry involved changes in three dimensions. First, on the side of instrumentation, small computers and a networked infrastructure took over the lead from centralized mainframe architecture. Second, a new conception of computational modeling became feasible and assumed a crucial role. And third, the field of computational quantum chemistry became organized in a market-like fashion and this market is much bigger than the number of quantum theory experts. These claims will be substantiated by an investigation of the so-called density functional theory (DFT), the arguably pivotal theory in the turn to computational quantum chemistry around 1990.
contemporary, scientific instruments, computer simulation, experiment, chemistry, quantum chemistry, the development of quantum chemistry and the relationship between simulation and experiment
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Downstream publication: Lenhard, Johannes. (2014) " Disciplines, models, and computers: The path to computational quantum chemistry." Studies in History and Philosophy of Science Part A, 48, 89-96.