2024
DOI: 10.1002/jcc.27324
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“On‐the‐fly” Crystal: How to reliably and automatically characterize and construct potential energy surfaces

Mahdi Aarabi,
Ankit Pandey,
Bill Poirier

Abstract: In this work, the  code, developed previously by the authors to find “holes” as well as legitimate transition states in existing potential energy surface (PES) functions [JPC Lett. 11, 6468 (2020)], is retooled to perform on‐the‐fly “direct dynamics”‐type PES explorations, as well as automatic construction of new PES functions. In all of these contexts, the chief advantage of  over other methods is its ability to globally map the PES, thereby determining the most relevant regions of configuration space quickly… Show more

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Cited by 1 publication
(7 citation statements)
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“…), the scaling of the grid size is polynomial with respect to the dimensionality. The latter scaling has been explored in detail in some of our past publications. , In practice, a small number of grid points extending across the entire configuration space in a single direction are needed, but this can depend greatly on the system.…”
Section: Methodsmentioning
confidence: 99%
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“…), the scaling of the grid size is polynomial with respect to the dimensionality. The latter scaling has been explored in detail in some of our past publications. , In practice, a small number of grid points extending across the entire configuration space in a single direction are needed, but this can depend greatly on the system.…”
Section: Methodsmentioning
confidence: 99%
“…Many of the uses described above, especially (but not exclusively) PES construction, have been made possible or improved by the recent development of on-the-fly Crystal , whose basic operation is as follows: for any new lattice points generated, Crystal sends the coordinates of the system as input to an external software package which performs the quantum mechanical (QM) calculations. The corresponding energy calculated by the QM package is returned to Crystal and used for continuing the exploration.…”
Section: Methodsmentioning
confidence: 99%
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