FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W4313478505> ?p ?o ?g. }

• W4313478505 abstract "Tight-binding approaches, especially the Density Functional Tight-Binding (DFTB) and the extended tight-binding schemes, allow for efficient quantum mechanical simulations of large systems and long-time scales. They are derived from ab initio density functional theory using pragmatic approximations and some empirical terms, ensuring a fine balance between speed and accuracy. Their accuracy can be improved by tuning the empirical parameters using machine learning techniques, especially when information about the local environment of the atoms is incorporated. As the significant quantum mechanical contributions are still provided by the tight-binding models, and only short-ranged corrections are fitted, the learning procedure is typically shorter and more transferable as it were with predicting the quantum mechanical properties directly with machine learning without an underlying physically motivated model. As a further advantage, derived quantum mechanical quantities can be calculated based on the tight-binding model without the need for additional learning. We have developed the open-source framework-Tight-Binding Machine Learning Toolkit-which allows the easy implementation of such combined approaches. The toolkit currently contains layers for the DFTB method and an interface to the GFN1-xTB Hamiltonian, but due to its modular structure and its well-defined interfaces, additional atom-based schemes can be implemented easily. We are discussing the general structure of the framework, some essential implementation details, and several proof-of-concept applications demonstrating the perspectives of the combined methods and the functionality of the toolkit." @default.
• W4313478505 created "2023-01-06" @default.
• W4313478505 creator A5004260600 @default.
• W4313478505 creator A5007685801 @default.
• W4313478505 creator A5013018086 @default.
• W4313478505 creator A5022191588 @default.
• W4313478505 creator A5043577727 @default.
• W4313478505 creator A5058719264 @default.
• W4313478505 creator A5072654562 @default.
• W4313478505 creator A5079459462 @default.
• W4313478505 creator A5087150694 @default.
• W4313478505 creator A5091089989 @default.
• W4313478505 date "2023-01-18" @default.
• W4313478505 modified "2023-10-15" @default.
• W4313478505 title "TBMaLT, a flexible toolkit for combining tight-binding and machine learning" @default.
• W4313478505 cites W1966978352 @default.
• W4313478505 cites W1971044734 @default.
• W4313478505 cites W1975997599 @default.
• W4313478505 cites W1981368803 @default.
• W4313478505 cites W1997231673 @default.
• W4313478505 cites W2001676859 @default.
• W4313478505 cites W2006787354 @default.
• W4313478505 cites W2022696619 @default.
• W4313478505 cites W2034465848 @default.
• W4313478505 cites W2045656688 @default.
• W4313478505 cites W2050729144 @default.
• W4313478505 cites W2075966481 @default.
• W4313478505 cites W2085093563 @default.
• W4313478505 cites W2092157292 @default.
• W4313478505 cites W2148424525 @default.
• W4313478505 cites W2321440455 @default.
• W4313478505 cites W2325623133 @default.
• W4313478505 cites W2330848199 @default.
• W4313478505 cites W2330988604 @default.
• W4313478505 cites W2541404351 @default.
• W4313478505 cites W2605801743 @default.
• W4313478505 cites W2884430236 @default.
• W4313478505 cites W2885190592 @default.
• W4313478505 cites W2911964244 @default.
• W4313478505 cites W2923091270 @default.
• W4313478505 cites W2968923792 @default.
• W4313478505 cites W3004913609 @default.
• W4313478505 cites W3039577161 @default.
• W4313478505 cites W3048565185 @default.
• W4313478505 cites W3103736477 @default.
• W4313478505 cites W3131354083 @default.
• W4313478505 cites W3134756482 @default.
• W4313478505 cites W3173785090 @default.
• W4313478505 cites W3205652550 @default.
• W4313478505 cites W4247139292 @default.
• W4313478505 cites W4280571253 @default.
• W4313478505 cites W4286457309 @default.
• W4313478505 cites W4307043335 @default.
• W4313478505 cites W4309703616 @default.
• W4313478505 doi "https://doi.org/10.1063/5.0132892" @default.
• W4313478505 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/36681630" @default.
• W4313478505 hasPublicationYear "2023" @default.
• W4313478505 type Work @default.
• W4313478505 citedByCount "6" @default.
• W4313478505 countsByYear W43134785052023 @default.
• W4313478505 crossrefType "journal-article" @default.
• W4313478505 hasAuthorship W4313478505A5004260600 @default.
• W4313478505 hasAuthorship W4313478505A5007685801 @default.
• W4313478505 hasAuthorship W4313478505A5013018086 @default.
• W4313478505 hasAuthorship W4313478505A5022191588 @default.
• W4313478505 hasAuthorship W4313478505A5043577727 @default.
• W4313478505 hasAuthorship W4313478505A5058719264 @default.
• W4313478505 hasAuthorship W4313478505A5072654562 @default.
• W4313478505 hasAuthorship W4313478505A5079459462 @default.
• W4313478505 hasAuthorship W4313478505A5087150694 @default.
• W4313478505 hasAuthorship W4313478505A5091089989 @default.
• W4313478505 hasBestOaLocation W43134785051 @default.
• W4313478505 hasConcept C101468663 @default.
• W4313478505 hasConcept C111919701 @default.
• W4313478505 hasConcept C119857082 @default.
• W4313478505 hasConcept C121332964 @default.
• W4313478505 hasConcept C126255220 @default.
• W4313478505 hasConcept C130787639 @default.
• W4313478505 hasConcept C147597530 @default.
• W4313478505 hasConcept C149635348 @default.
• W4313478505 hasConcept C152365726 @default.
• W4313478505 hasConcept C154945302 @default.
• W4313478505 hasConcept C182063899 @default.
• W4313478505 hasConcept C185592680 @default.
• W4313478505 hasConcept C2781442258 @default.
• W4313478505 hasConcept C33923547 @default.
• W4313478505 hasConcept C41008148 @default.
• W4313478505 hasConcept C459310 @default.
• W4313478505 hasConcept C58312451 @default.
• W4313478505 hasConcept C62520636 @default.
• W4313478505 hasConcept C80444323 @default.
• W4313478505 hasConcept C84114770 @default.
• W4313478505 hasConcept C86025842 @default.
• W4313478505 hasConceptScore W4313478505C101468663 @default.
• W4313478505 hasConceptScore W4313478505C111919701 @default.
• W4313478505 hasConceptScore W4313478505C119857082 @default.
• W4313478505 hasConceptScore W4313478505C121332964 @default.
• W4313478505 hasConceptScore W4313478505C126255220 @default.
• W4313478505 hasConceptScore W4313478505C130787639 @default.
• W4313478505 hasConceptScore W4313478505C147597530 @default.

• next