Sep 2026· Journal of the Physical Society of Japan· Vol 95· 0 citations· 8 references
Physics
Abstract
The previously proposed tight-binding (TB) method derived from the total energy has been extended within the local density approximation [TE-TB method; J. Phys. Soc. Jpn. 87, 064802 (2018) ]. Unlike the earlier two-parameter formulation, the present method introduces three parameters. These parameters explicitly capture local packing effects and improve transferability. Furthermore, based on physical considerations, several boundary conditions are imposed on the functionals defining the TB Hamiltonian and related energy functionals. The revised formalism is tested on crystalline silicon to assess the stability of the diamond structure, a monovacancy, and the (001) surface. These benchmark tests demonstrate the high transferability and reliability of the present three-parameter TE-TB design philosophy.
Core–valence (CV) correlation causes systematic milliangstrom-scale bond contractions in main-group molecules. We develop an analytic radial model for the structural all-electron–frozen-core (AE–FC) correction otherwise obtained from explicit second-order Møller–Plesset perturbation theory (MP2) calculations. Calibra...
F. Lazzari, L. Crisci, Vincenzo Barone· Journal of Chemical Theory a...· 0 citations
Complex matter, often partly soft and pliable, is the generic form of material systems. We must therefore generally call on density functional theory (DFT) to first predict the atomic structure before we can use it to also characterize (expected) properties. A recent range-separated hybrid (RSH) van Waals density funct...
P. Hyldgaard, Yun-Qi Shao, R. Quintero-Monsebaiz et al.· 0 citations
Charge transfer (CT) is the delocalization of electron density from a donor to an acceptor. It is a crucial component of noncovalent interactions that significantly influences hydrogen bonding, ion solvation, and the structure of aqueous and biomolecular systems. Because direct experimental measurement of CT is chall...
Piotr Cieplak, Ray Luo, Yong Duan· Journal of Physical Chemistr...· 0 citations
This review presents a concise overview of the theoretical foundations of DFT and the major approximations used in modern calculations, as well as the practical workflow from structural preparation and convergence testing to geometry optimization, electronic-structure calculations and property analysis.
Hariharan Vaiyapuri Manemaran, Girija Kesavan· International Journal of Mul...· 0 citations
We present a formulation and implementation of the Agapito-Curtarolo-Buongiorno Nardelli (ACBN0) pseudo-hybrid density functional in a numeric atom-centered orbital basis. The method is realized in the all-electron, full-potential electronic-structure package FHI-aims. The implementation uses a L\"owdin-orthogonalized...
S. A. Artiukova, Ilia M. Odud, S. Levchenko· 0 citations
Orbital-free density functional theory seeks to compute the energy of an electronic system directly from its electron density, avoiding one-electron wave functions and thereby offering a route to scalable electronic structure calculations. Machine-learned orbital-free density functionals have recently achieved promisin...
Simon Wagner, Marc K. Ickler, Manuel V. Klockow et al.· 2 citations
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