Volume 97, Issue 3, July 2014
Models and Simulations
Autonomy and Automation: Computational Modeling, Reduction, and Explanation in Quantum Chemistry
This paper discusses how computational modeling combines the autonomy of models with the automation of computational procedures. In particular, the case of ab-initio methods in quantum chemistry will be investigated to draw two lessons from the analysis of computational modeling. The first belongs to general philosophy of science: Computational modeling faces a trade-off and enlarges predictive force at the cost of explanatory force. The other lesson is about the philosophy of chemistry: The methodology of computational modeling puts into doubt claims about the reduction of chemistry to physics.