Quantum-chemistry methods for materials science

November 8, 2017 to November 10, 2017
Location : CECAM-HQ-EPFL, Lausanne, Switzerland
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Multiscale embedding methods for accurate quantum chemistry of complex systems

Fred Manby
University of Bristol, United Kingdom


Predictive computational modelling of many chemical processes is often hampered not by the lack of methods for reliable calculation, but by the fact that the complexity and size of the problem makes such calculations prohibitively expensive to run. Three lines of research around the world target this issue, by: (1) improving the accuracy of such computationally efficient schemes; (2) improving the efficiency of accurate methods; (3) combining high-accuracy and low-cost methods in multiscale schemes. We have worked extensively in this last category, and here I will present some of our recent progress in this area, and discuss some of the pressing challenges that lie ahead.