Feasibility and competitiveness of a reduced basis approach for rapid electronic structure calculations in quantum chemistry

Abstract

We apply the reduced basis methodology to electronic structure calculations with a view to significantly speeding up this computation when it must be performed many times?as in each time step of an ab initio MD simulation or inside a geometry optimization procedure. The feasibility and the efficiency of the approach are demonstrated on several test cases. Promising directions for further research and application to real-scale computations are indicated and discussed.