التفاصيل البيبلوغرافية
| العنوان: |
Tight distance-dependent estimators for screening two-center and three-center short-range Coulomb integrals over Gaussian basis functions. |
| المؤلفون: |
Ye, Hong-Zhou1 (AUTHOR) hzyechem@gmail.com, Berkelbach, Timothy C.1,2 (AUTHOR) tim.berkelbach@gmail.com |
| المصدر: |
Journal of Chemical Physics. 9/28/2021, Vol. 155 Issue 12, p1-14. 14p. |
| مصطلحات موضوعية: |
*GAUSSIAN function, *SCHWARZ inequality, *COULOMB potential, *INTEGRALS, *LINEAR systems |
| مستخلص: |
We derive distance-dependent estimators for two-center and three-center electron repulsion integrals over a short-range Coulomb potential, erfc(ωr12)/r12. These estimators are much tighter than the ones based on the Schwarz inequality and can be viewed as a complement to the distance-dependent estimators for four-center short-range Coulomb integrals and for two-center and three-center full Coulomb integrals previously reported. Because the short-range Coulomb potential is commonly used in solid-state calculations, including those with the Heyd–Scuseria–Ernzerhof functional and with our recently introduced range-separated periodic Gaussian density fitting, we test our estimators on a diverse set of periodic systems using a wide range of the range-separation parameter ω. These tests demonstrate the robust tightness of our estimators, which are then used with integral screening to calculate periodic three-center short-range Coulomb integrals with linear scaling in system size. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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