Efficient Parameterization of Density Functional Tight-Binding for 5f‑Elements: A Th–O Case Study

Density functional tight binding (DFTB) models for f-element species are challenging to parametrize owing to the large number of adjustable parameters. The explicit optimization of the terms entering the semiempirical DFTB Hamiltonian related to f orbitals is cr...

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التفاصيل البيبلوغرافية
المؤلف الرئيسي:	Chang Liu (35901) (author)
مؤلفون آخرون:	Néstor F. Aguirre (1391029) (author), Marc J. Cawkwell (2851025) (author), Enrique R. Batista (1342752) (author), Ping Yang (56755) (author)
منشور في:	2024
الموضوعات:	Biophysics Medicine Cell Biology Genetics Neuroscience Biotechnology Developmental Biology Statistics Computational Biology Biological Sciences not elsewhere classified Mathematical Sciences not elsewhere classified Physical Sciences not elsewhere classified play import roles orbital correction functions high angular momentum density functional tight center bond integrals batch bfgs method single batch methods >- element species lower computational costs training set consisted parameter optimization step objective function evaluations new approach shows 6322 unique structures optimized parameter set >- block elements main group elements conventional optimization methods parameters grows quadratically 2 </ sub conventional methods parameter optimization objective function >- elements parameter space novel group grows linearly explicit optimization computational cost f </ f elements >‑ elements tho </ th – terms entering subsequently applied stochastic optimizer reliable parametrization proposed algorithm potential applications large size hurdle imposed efficient parameterization efficient approaches calculated properties bonding interactions barely feasible adjustable parameters 40 %.
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Efficient Parameterization of Density Functional Tight-Binding for 5<i>f</i>‑Elements: A Th–O Case Study

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