Ontology highlight
ABSTRACT:
SUBMITTER: Xue BX
PROVIDER: S-EPMC7511037 | biostudies-literature | 2020 Sep
REPOSITORIES: biostudies-literature
Xue Bao-Xin BX Barbatti Mario M Dral Pavlo O PO
The journal of physical chemistry. A 20200825 35
We present a machine learning (ML) method to accelerate the nuclear ensemble approach (NEA) for computing absorption cross sections. ML-NEA is used to calculate cross sections on vast ensembles of nuclear geometries to reduce the error due to insufficient statistical sampling. The electronic properties-excitation energies and oscillator strengths-are calculated with a reference electronic structure method only for a relatively few points in the ensemble. The KREG model (kernel-ridge-regression-b ...[more]