Attribution (BY): Credit must be given to the creator. Density functional tight binding (DFTB) is a quantum chemical simulation method based on an approximate density functional theory (DFT), known ...

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Abstract: We establish the dependence of the permittivity of oxidized ultra-thin silicon films on the film thickness by means of atomistic simulations within the density-functional-based tight-binding ...

The Department for Trade and Business (DfTB) has taken significant steps in National Digital Twin Programme with the signing of two contracts for support in of its development. It has recently a ...

Abstract: DFT and DFTB models are preferred representation for quantum transport simulations of nanodevices when atomic features such as defects are considered. This paper showcases NEMO5“s new ...

Methods This prospective international study was conducted online via the Free Open Access Medical Education platform, Don’t Forget the Bubbles (DFTB, ISSN 2754-5407). Participants were recruited via ...

An initial set of structures was generated using various methods, including molecular dynamics (MD) driven by density functional tight binding (DFTB) and randomly perturbed structures and carbon ...

Projects like Skin Deep, headed up by Don't Forget the Bubbles (DFTB) which provides care for children, and the Royal London Hospital (RLH) also highlight illnesses on different types of skin.

"Density Functional Tight-Binding Model for Lithium-Silicon Alloys". Ma. B. Oviedo, F. Fernandez, M. Otero, E. P. M. Lieva, S. A. Paz. J. Phys. Chem. A 2023, 127, 11 ...

Brief: We released two open-source datasets named GDB-9-Ex [1] and ORNL_AISD-Ex [2] that provide calculations of electronic excitation energies and their associated oscillator strengths based on the ...