A fast linear scaling analytical Xalpha method & an adaptive importance function in Monte Carlo simulations

Sebastien Osborne
The need for more accurate theoretical data pushes computational chemists to perform calculations at the quantum mechanical level on systems of ever increasing size and for comprehensive explorations of their potential energy surface. Fast and reliable ab initio methods must be developed in order to take advantage of the readily available and increasingly powerful computing resources. A grid-free analytical Xalpha functional was implemented, focusing on speed and scaling behaviour, within our own density functional theory...
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