The Role of Efficient Programming in Theoretical Chemistry and Physics Problems
Wojciech Cencek · Computational Methods in Science and Technology · 1996
Various aspects of efficient programming of high-performance computer systems are discussed, using an example from modern electronic structure theory.It is shown that efficient programming is indispensable in today's theoretical studies by reducing drastically involved computer time.Timings from our quantum chemical program CORREL are given for several platforms ranging from Cray Y-MP EL to PC/486.