التفاصيل البيبلوغرافية
| العنوان: |
Fast periodic Gaussian density fitting by range separation. |
| المؤلفون: |
Ye, Hong-Zhou1 (AUTHOR), Berkelbach, Timothy C.1,2 (AUTHOR) tim.berkelbach@gmail.com |
| المصدر: |
Journal of Chemical Physics. 4/7/2021, Vol. 154 Issue 13, p1-7. 7p. |
| مصطلحات موضوعية: |
*ELECTRON configuration, *DENSITY |
| مستخلص: |
We present an efficient implementation of periodic Gaussian density fitting (GDF) using the Coulomb metric. The three-center integrals are divided into two parts by range-separating the Coulomb kernel, with the short-range part evaluated in real space and the long-range part in reciprocal space. With a few algorithmic optimizations, we show that this new method—which we call range-separated GDF (RSGDF)—scales sublinearly to linearly with the number of k-points for small to medium-sized k-point meshes that are commonly used in periodic calculations with electron correlation. Numerical results on a few three-dimensional solids show about ten-fold speedups over the previously developed GDF with little precision loss. The error introduced by RSGDF is about 10−5Eh in the converged Hartree–Fock energy with default auxiliary basis sets and can be systematically reduced by increasing the size of the auxiliary basis with little extra work. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: |
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