OpenAlex | Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Accelerated Saddle Point Refinement Through Full Exploitation of Partial Hessian Diagonalization

Work

Year: 2019

Type: preprint

Abstract: Identification and refinement of first order saddle point (FOSP) structures on the potential energy surface (PES) of chemical systems is a computational bottleneck in the characterization of reaction ... more

Authors Eric Hermes, Khachik Sargsyan, Habib N. Najm, Judit Zádor

Institutions Sandia National Laboratories, Sandia National Laboratories California

Cites: 69

Cited by: 6

Related to: 10

Citation percentile (by year/subfield): 95.81

Topic: Machine Learning in Materials Science

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Sustainable Development Goal Affordable and clean energy

Open Access status: green