PSEUDOSPECTRAL QUANTUM CHEMISTRY FOR PERIODIC SYSTEMS

THE PSEUDOSPECTRAL METHOD (ORIGINALLY DEVELOPED FOR FLUID DYNAMICS SIMULATIONS) HAS BEEN ADAPTED TO THE CALCULATION OF QUANTUM CHEMICAL WAVEFUNCTIONS AND PROPERTIES FOR MOLECULAR SYSTEMS, RESULTING IN COMPUTATIONAL COSTS REDUCED BY AN ORDER OF MAGNITUDE. THIS NOVEL METHOD IS BEING EXTENDED TO TREAT PERIODIC SYSTEMS (POLYMERS, SURFACES, AND CRYSTALS). IN PHASE I, THE PSEUDOSPECTRAL METHOD FOR GENERALIZED VALENCE BOND WAVEFUNCTIONS (WHICH INCLUDE ELECTRON CORRELATION EFFECTS) IS BEING IMPLEMENTED AND TESTED. UNTIL NOW, CALCULATIONS ON SOLIDS AT THIS LEVEL OF THEORY HAVE BEEN IMPOSSIBLE BECAUSE OF THE HIGH COST OF EXISTING TECHNOLOGY. UNLIKE CONVENTIONAL QUANTUM CHEMISTRY TECHNIQUES, THE PSEUDOSPECTRAL ALGORITHM IS WELL SUITED TO MASSIVELY PARALLEL COMPUTERS, AND THIS COMBINATION OF SOFTWARE AND HARDWARE SHOULD PROVIDE A MAJOR ADVANCE IN THE ABILITY OF THEORY TO PREDICT PROPERTIES OF NEW MATERIALS.