CONVERGENCE ACCELERATION METHOD IN SELF-CONSISTENTCALCULATION USING EXTERNAL STORAGE DEVICE 外部記憶装置を利用する自己無撞着計算における収束加速方法 - 特許庁
In the numerical integration calculation to be used for the calculation of molecule integration, the number of integration points is reduced in the first stage of self-consistent field repeated calculation, and is more increased as being nearer to a convergence then numerical integration calculations are performed finally by using all the integration points, thereby shortening shortening the calculation time of the self-consistent field calculation without sacrificing precision. 分子積分の計算に用いられる数値積分計算において積分点を自己無撞着場の繰り返し計算の初期では少なくし収束が近づくにつれて増やし最終的に全てを用いて計算することにより精度を犠牲にすることなく自己無撞着場計算の計算時間を短縮する。 - 特許庁