Aug 2026· Physical Chemistry, Chemical Physics - PCCP· Vol 28, pp. 19721-19730· 0 citations· 27 references
Medicine
Abstract
Self-interaction error (SIE) in density functional theory (DFT) leads to significant inaccuracies in the calculation of barrier heights of chemical reactions and band gaps of solid-state systems. In this work, we develop a neural-network-based exchange functional aimed at reducing SIE-related errors by training on exact exchange data. The proposed functional achieves improved accuracy in predicting barrier heights (BH) and band gaps compared with the PBE, SCAN, M06L, and revM06L functionals. In addition, tests on other quantities, including atomization energies (AE), ionization potentials (IP), and vibrational frequencies (VF), show that the developed functional also provides reliable performance for these properties.
The application of density functional theory to heterogeneous catalysis is hindered by the shortcomings of conventional density functional approximations. We combine machine learning with explicitly non-local physically informed descriptors and introduce an exchange-correlation functional (CIDER26SS) framework regulari...
M. S. Abdallah, Zhuo-Tao Jin, Boris Kozinsky et al.· 1 citation· ⚡1
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
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 captur...
Takeo Fujiwara, Y. Nohara, S. Yamamoto· Journal of the Physical Soci...· 0 citations
Defect calculations for semiconductors demand both large supercells and accurate electronic structures, posing a significant challenge to first-principles methods. Conventional density functional theory (DFT) with local or semi-local exchange-correlation functionals severely underestimates the band gap, whereas hybrid...
Ze-Liang Liu, Jiang-Zhen Shi, Hong-Jing Lai et al.· Materials· 0 citations
The LDA-1/2 method provides an efficient correction to semilocal density functional theory for improving ionization energies and band gaps, yet its application to molecular systems has remained limited. In this work, we present an all-electron finite-element implementation of LDA-1/2 within the NESSIE electronic-struct...
Dongming Li, Niamh Matthews, Qing-Chuan Sang et al.· 0 citations
Accurate prediction of transition-metal hydride (TM-H) bond dissociation energies (BDEs) remains challenging because of strong electron correlation, relativistic effects, and nuclear quantum contributions. Here, we assess the performance of neural-network variational Monte Carlo (NN-VMC) based on the Psiformer ansatz f...
Aqsa Shaikh, L. Mitas, P. Ganesh et al.· 0 citations
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