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1. Generation of Bessel-beam arrays for parallel fabrication in two-photon polymerization

   Cheng, H.; Xia, C.; Kuebler, S. M.; Golvari, P.; Sun, M.; Zhang, M.; Yu, X (October 2020, NANO 3: Custom Nanomanufacturing, a conference held as part of the 39th International Congress on Applications of Lasers & Electro-Optics (ICALEO))

   null (Ed.)

   This proceeding was published in a special issue of J. Laser Appl. as: H. Cheng, C. Xia, S. M. Kuebler, P. Golvari, M. Sun, M. Zhang, X. Yu*. "Generation of Bessel-beam arrays for parallel fabrication in two-photon polymerization." J. Laser Appl. 2021, 33, 012040-1 - 012040-6; https://doi.org/10.2351/7.0000313. 

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2. FrameNet at 25

   https://doi.org/10.1093/ijl/ecae009  

   Boas, Hans_C; Ruppenhofer, Josef; Baker, Collin (July 2024, International Journal of Lexicography)

   Abstract The launch of the FrameNet project in 1997 was both a crystallisation point of decades worth of theoretical investigations into lexical meaning by Charles J. Fillmore and colleagues, as well as the seed of an ongoing line of corpus-based and computational research that seeks to implement Fillmore’s theory of Frame Semantics in a way that both provides an interesting model relevant for further theorising and also is applicable practically for semantic analysis, lexicology, and lexicography. At the occasion of FrameNet’s 25th birthday, we want to introduce the project to a new generation of researchers but also take stock of, and report on, what has been achieved. We revisit the origins of the FrameNet project, assess its development and various changes in the years since it was first reported on in a special issue in the pages of this journal twenty years ago. 

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3. Reworking the Tao–Mo exchange-correlation functional. I. Reconsideration and simplification

   https://doi.org/10.1063/5.0167868  

   Francisco, H.; Cancio, A. C.; Trickey, S. B. (December 2023, The Journal of Chemical Physics)

   The revised, regularized Tao–Mo (rregTM) exchange-correlation density functional approximation (DFA) [A. Patra, S. Jana, and P. Samal, J. Chem. Phys. 153, 184112 (2020) and Jana et al., J. Chem. Phys. 155, 024103 (2021)] resolves the order-of-limits problem in the original TM formulation while preserving its valuable essential behaviors. Those include performance on standard thermochemistry and solid data sets that is competitive with that of the most widely explored meta-generalized-gradient-approximation DFAs (SCAN and r2SCAN) while also providing superior performance on elemental solid magnetization. Puzzlingly however, rregTM proved to be intractable for de-orbitalization via the approach of Mejía-Rodríguez and Trickey [Phys. Rev. A 96, 052512 (2017)]. We report investigation that leads to diagnosis of how the regularization in rregTM of the z indicator functions (z = the ratio of the von-Weizsäcker and Kohn–Sham kinetic energy densities) leads to non-physical behavior. We propose a simpler regularization that eliminates those oddities and that can be calibrated to reproduce the good error patterns of rregTM. We denote this version as simplified, regularized Tao–Mo, sregTM. We also show that it is unnecessary to use rregTM correlation with sregTM exchange: Perdew–Burke–Ernzerhof correlation is sufficient. The subsequent paper shows how sregTM enables some progress on de-orbitalization. 

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4. Reworking the Tao–Mo exchange–correlation functional. II. De-orbitalization

   https://doi.org/10.1063/5.0167873  

   Francisco, H.; Cancio, A. C.; Trickey, S. B. (December 2023, The Journal of Chemical Physics)

   In Paper I [H. Francisco, A. C. Cancio, and S. B. Trickey, J. Chem. Phys. 159, 214102 (2023)], we gave a regularization of the Tao–Mo exchange functional that removes the order-of-limits problem in the original Tao–Mo form and also eliminates the unphysical behavior introduced by an earlier regularization while essentially preserving compliance with the second-order gradient expansion. The resulting simplified, regularized (sregTM) functional delivers performance on standard molecular and solid state test sets equal to that of the earlier revised, regularized Tao–Mo functional. Here, we address de-orbitalization of that new sregTM into a pure density functional. We summarize the failures of the Mejía-Rodríguez and Trickey de-orbitalization strategy [Phys. Rev. A 96, 052512 (2017)] when used with both versions. We discuss how those failures apparently arise in the so-called z′ indicator function and in substitutes for the reduced density Laplacian in the parent functionals. Then, we show that the sregTM functional can be de-orbitalized somewhat well with a rather peculiarly parameterized version of the previously used deorbitalizer. We discuss, briefly, a de-orbitalization that works in the sense of reproducing error patterns but that apparently succeeds by cancelation of major qualitative errors associated with the de-orbitalized indicator functions α and z, hence, is not recommended. We suggest that the same issue underlies the earlier finding of comparatively mediocre performance of the de-orbitalized Tao–Perdew–Staroverov–Scuseri functional. Our work demonstrates that the intricacy of such two-indicator functionals magnifies the errors introduced by the Mejía-Rodríguez and Trickey de-orbitalization approach in ways that are extremely difficult to analyze and correct. 

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5. Low‐energy Sr ₂ MSbO_5.5 (M = Ca and Sr) structures show significant distortions near oxygen vacancies

   https://doi.org/10.1002/qua.26356  

   Patel, Megha; Zhong, Jiayun; Gomez‐Haibach, Konrad S.; Gomez, Maria A.; King, Graham (June 2020, International Journal of Quantum Chemistry)

   Abstract Inspired by significant local distortions found near vacancies in a neutron pair distribution function analysis study (G. King et al.,Inorg. Chem.2012, 51, 13060) of Sr₂MSbO_5.5(M = Ca and Sr), this computational study finds minimum‐energy structures with these and related distortions using density functional theory (DFT) with the Perdew‐Burke‐Ernzerhof (PBE) functional as implemented in the Vienna Ab Initio Simulations Package (VASP) (G. Kresse and J. Furthmüller,Phys. Rev. B, 1996, 54, 11169; G. Kresse and J. Hafner,Phys. Rev. B, 1993, 47, 558; G. Kresse and J. Furthmüller,Comput. Mater. Sci., 1996, 6, 15). All structures were optimized using the conjugate gradient method. The global minima found for both systems featured trigonal bipyramid SbO₅structures and edge sharing with M‐centered polyhedra. However, while calcium ions occupied full and partial octahedra, the larger strontium ions were more commonly found in full and partial pentagonal bipyramids. Molecular dynamics with velocity rescaling at1200K revealed movements of the oxygen vacancy via polyhedral rotations. This work highlights the need to consider both square pyramid to trigonal bipyramid rearrangements around small ions and rotational polyhedral movements in simulating oxygen vacancy conduction in oxygen‐deficient double perovskites. 

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