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Comment on “Pushing the frontiers of density functionals by solving the fractional electron problem”
Science. 2022. Vol. 377. No. 6606. Article eabq3385.
Gerasimov I., Losev T., Evgeny Yu. Epifanov, Rudenko I., Bushmarinov I., Ryabov A., Zhilyaev P., Medvedev M.
Kirkpatrick et al. (Reports, 9 December 2021, p. 1385) trained a neural network–based DFT functional, DM21, on fractional-charge (FC) and fractional-spin (FS) systems, and they claim that it has outstanding accuracy for chemical systems exhibiting strong correlation. Here, we show that the ability of DM21 to generalize the behavior of such systems does not follow from the published results and requires revisiting.
Keywords: DFTТеория функционала плотностиглубокие нейронные сетиartificial neural networkDensity functional theory (DFT)
Publication based on the results of:
A. V. Pereskokov, Journal of Mathematical Sciences 2026 Vol. 302 No. 4 P. 531–545
We consider the Zeeman effect problem for the hydrogen atom in a magnetic field using
irreducible representations of the Karasev–Novikova algebra with quadratic commutation
relations. We find the asymptotics of a series of eigenvalues and the corresponding
asymptotic eigenfunctions near the upper boundaries of spectral clusters. ...
Added: October 1, 2026
Obraztsova Anna, Fominykh Nikita, Komarov Sergey et al., Applied Physics Letters 2026 Vol. 129 Article 132110
Miniaturization of edge-emitting quantum-dot lasers is hampered by increased mirror losses in ultra-short Fabry–Perot cavities and limited modal gain of quantum dots (QDs). Here, we demonstrate electrically injected InGaAs/GaAs quantum-dot stripe lasers with an 8-lm stripe width and focused-ion-beam (FIB)-etched mirrors defining cavity lengths from 300 to 77 lm. The laser cavities were fabricated using ...
Added: September 30, 2026
Melnikov I., Pelinovsky E., Доклады Российской академии наук. Физика, технические науки (ранее - Доклады Академии Наук. Физика) 2026 Т. 529 С. 29–36
Conditions for the emergence of pyramidal solitary waves (solitary waves possessing more than two inflection points) are presented for a family of generalized Korteweg – de Vries (KdV) equations. For the generalized Gardner equation, it is shown that pyramidal solitons are unstable. The decay of initial perturbations close to pyramidal solitary waves is demonstrated numerically. ...
Added: September 29, 2026
Kartsev A., Васильев Д. А., Kushchuk L. et al., Materials Today Communications 2026
Amorphous carbon coatings, including diamond-like carbon (DLC), exhibit a wide range of structural and mechanical properties governed by the local bonding topology (the sp2/sp3 ratio), as well as by deposition conditions and substrate material. Recently, machine-learning interatomic potentials trained predominantly on density functional theory (DFT) reference data have significantly advanced multiscale modeling of amorphous carbon ...
Added: September 28, 2026
The Search of the Process e+e−→(ω, ρ)→ηe+e− at 680–820 MeV c.m. Energy Range with the CMD-3 Detector
A. K. Narvatkina, Physics of Atomic Nuclei 2025 Vol. 88 No. 4 P. 386–393
We report a search for the rare Dalitz decays ω → ηe+e− and ρ → ηe+e− using data from the CMD-3 detector at the VEPP-2000 e+e− collider. These decays probe the electromagnetic structure of vector mesons and test the Vector Dominance Model (VDM) in low-energy QCD. A blind analysis technique, combined with kinematic constraints and ...
Added: September 28, 2026
Fominykh N., Stegailov V., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 Article 115132
The enigmatic puzzle of the Verwey transition in magnetite Fe3O4 has been unresolved for almost a century. We present an ab initio-based model of the polaron transport combining kinetic Monte Carlo and molecular dynamics calculations to directly describe the coupling of polarons with lattice vibrations. Contrary to the Ihle-Lorenz small-polaron model, we find no significant ...
Added: September 28, 2026
Piliugin L., Antropov A., Lobashev E. et al., Journal of Nuclear Materials 2026 Vol. 632 Article 156876
The effects of dislocations on the mobility of gas nanobubbles pinned to them are considered as novel unex- plored mechanisms of accelerated fission gas release and investigated using classical molecular dynamics of helium bubbles in FCC aluminum. Non-equilibrium methods are developed to calculate the mobility of a pinned bubble both along and across the dislocation ...
Added: September 28, 2026
Kashpurovich I., Oleynichenko A., Stegailov V., Supercomputing Frontiers and Innovations 2026 Vol. 13 No. 1 P. 52–73
We report a high-performance implementation of the resolution-of-the-identity Hartree–Fock method that fully exploits the permutational symmetry of three-center electron repulsion integrals (ERI). The present implementation adopts a hybrid MPI+OpenMP parallelization strategy. Two different algorithmic approaches (with and without the pre-transformation of ERIs) are compared. A custom data layout introduced previously is employed. Designed to efficiently ...
Added: September 28, 2026
Teregulov T., Loubenets E. R., / Series Quantum Physics "arXiv". 2026. No. 2609.31472.
We develop a new three-party quantum secret-sharing (QSS) protocol based on a three-qubit W state. This protocol encodes the secret-sequence bits using X gates and employs randomly selected Hadamard operations and measurement bases to generate information and security-test rounds. We evaluate the efficiency of the proposed protocol and analyze its security against an internal adversary ...
Added: September 28, 2026
Щербинин С. А., Корзникова Е. А., Дмитриев С. В. et al., Physics Letters A 2026 Vol. 591 Article 131884
In this work, a simple genetic algorithm (GA) is used to find and characterize different QBs in a 𝛽-FPUT chain. By considering the space of initial particle displacements as a global optimization landscape, GA maximizes the energy localization function by automatically evolving candidate states toward highly localized long-lived solutions without a priori symmetry assumptions. 200 ...
Added: September 28, 2026
Vergeles S. S., Vointsev I., Physics of Fluids 2026 Vol. 38 P. 024117-1–024117-8
We analytically consider the problem of the Langmuir instability. The instability describes emergence of transverse modulation of horizontal current with vertical shear, when it is superimposed on surface wave co-directional with the flow. Compared to the Craik–Leibovich scheme, we account for the scattering of surface wave on the modulated current, which is significant if the ...
Added: September 26, 2026
Frolov N. Y., Klokov A. Y., Sharkov A. I. et al., Applied Physics Letters 2026 Vol. 128 P. 092201-1–092201-5
Understanding the properties of two-dimensional material interfaces with the substrate is necessary for device applications. Surface acoustic wave propagation through a layered material flake on a substrate could provide unique information on the transverse rigidity of the flake-to-substrate interaction. Ultrasonic waves were generated by a focused femtosecond laser pulse at the surface of a model ...
Added: September 26, 2026
Gureev M., Advanced Science 2026 P. 1–13
Targeted protein degradation represents a promising therapeutic strategy, yet its broader application is often limited by the scarcity of usable E3 ligases. Glutathione peroxidase 4 (GPX4) is a key target for inducing ferroptosis, but achieving sustained and potent inhibition remains challenging with conventional enzymatic inhibitors. Herein, we report the first small‐molecule GPX4 degraders that incorporate ...
Added: September 26, 2026
Войтович В. И., Makhov I., Мельниченко И. А. et al., Optics Letters 2026 Vol. 51 No. 17 P. 4872–4875
The influence of cavity surface passivation with SiO2 coating deposited by the plasma-enhanced chemical vapor deposition technique is investigated for injection microdisk lasers with an InGaAsN/GaAs quantum well active region. The electroluminescence spectra of the microdisk lasers with cavity diameters ranging from 12 to 32 μm with and without sidewall surface passivation were studied for a ...
Added: September 25, 2026
Бабичев А. В., Makhov I., Kryzhanovskaya N. et al., Оптика и спектроскопия 2026 Т. 134 № 3 С. 272–277
Представлены результаты по реализации генерации при повышенных температурах в лазерах с длиной волны генерации 980 nm на основе вертикального микрорезонатора с использованием непоглощающих на длине волны оптической накачки зеркал. Минимальная пороговая мощность накачки составила ~0.8 mW и соответствовала температуре 150 K. Добротность микрорезонатора, определенная на пороге генерации, превысила 13000. Максимальная рабочая температура микролазера составила 195 ...
Added: September 25, 2026
Бабичев А. В., Makhov I., Kryzhanovskaya N. et al., Письма в Журнал технической физики 2026 Т. 52 № 12 С. 40–43
Реализована одночастотная генерация при 300 K в лазерах на основе вертикального микрорезонатора. Для лазеров с полупроводниковым выводным зеркалом пороговая плотность мощности накачки составила 6.5 kW/cm2. Добротность микрорезонатора и длина волны излучения, определенные на пороге генерации, равнялись 8800 и ~ 959.8 nm. Применение конструкции микрорезонатора с гибридным выводным зеркалом позволило повысить добротность микрорезонатора (до 12 360) ...
Added: September 25, 2026
Бабичев А. В., Makhov I., Kryzhanovskaya N. et al., Письма в Журнал технической физики 2026 Т. 52 № 18 С. 30–34
Представлены результаты реализации генерации при комнатной температуре в планарных вертикальных микрорезонаторах на основе зеркал Al0.2Ga0.8As/Al0.9Ga0.1As. При 300 K пороговая плотность мощности и добротность на пороге генерации составили 11.4± 0.7 kW/cm2 и 5070± 160 соответственно. Двукратное превышение порога генерации привело к увеличению добротности микрорезонатора до 19 000. Эффективный латеральный теплоотвод подтвержден малым сдвигом энергии кванта, который составил ...
Added: September 25, 2026
Budkov Y., Kiselev M. G., Journal of Chemical Physics 2026 Vol. 165 No. 12 Article 124508
We develop a three-mode statistical-mechanical theory for a two-conformer
solute in a near-critical solvent. A compressible lattice model with
vacancies yields the Gaussian free-energy functional for a critical conserved
density, an orthogonal noncritical conserved mode, and the local conformer
fraction. Their couplings follow from packing and cohesive interactions,
rather than being introduced phenomenologically. Kawasaki transport of the
two conserved fields and ...
Added: September 24, 2026
Корзникова Е. А., Mukhametov A., Samikov I. et al., Computational Condensed Matter 2026 Vol. 47 Article e01295
Aluminium (Al)- and copper (Cu)-based alloys may corrode in harsh environments. This occurs because corrosion ions penetrate into the intergranular structures and react with the atoms of the host matrix at the grain boundaries (GBs). Therefore, elucidating atomic-level mechanisms at GBs is critical for enhancing Al/Cu corrosion resistance upon penetration of corrosion ions, such as ...
Added: September 24, 2026
Stukach O., Ershov I., Dvurechenskaya N., , in: 2025 Dynamics of Systems, Mechanisms and Machines (Dynamics). International scientific and technical conference Omsk State Technical University, Omsk, Russia.: IEEE, 2025. P. 1–4.
The growing complexity of urban infrastructure increased the efficiency of heat supply, which must be ensured by the efficient and sustainable operation of supply organizations. Overspending of heating energy or decrease in thermal comfort follows to decrease of control quality. Systemically, the heat consumption of residential buildings on a whole city is a set of ...
Added: August 19, 2026
Son A. G., Gushina V. A., Teplyakov E. A. et al., Physical Chemistry Chemical Physics 2026 Vol. 28 No. 33 P. 20162–20176
We report tunable structural and optical properties of Cs‑Pb‑Br nanomaterials, including the classic CsPbBr3 perovskite, and perovskite-inspired CsPb2Br5 and Cs4PbBr6 compounds. By systematically varying precursor composition, reaction conditions, and external stimuli, such as moisture and solvents, we achieve controlled formation and reversible phase transitions among these structures. Optical spectroscopy, combined with density functional theory, reveals ...
Added: July 31, 2026
Schneider M., Zaripov D., Dokin R. et al., Journal of Chemical Theory and Computation 2026 Vol. 22 No. 9 P. 4405–4414
Density functional theory (DFT) is the workhorse of modern reactions and materials modeling. While the exact functional remains unknown, many approximations to it have been constructed either by hand-crafting functional forms to satisfy exact constraints or by machine learning. In this work, we show how both of these approaches can be fused to build both ...
Added: June 26, 2026
Fortuna A. S., A.I. Kartsev, Gorshenkov M. V. et al., Journal of Alloys and Compounds 2026 Vol. 1070 Article 188711
The τ-phase in Mn-Al-Ga alloys is a promising candidate for rare-earth-free permanent magnets. This study re-veals that the τ(γ₂)-phase in rapidly quenched Mn55Al36Ga9 ribbons contains a high density of dislocations, which
form antiphase boundaries (APBs). Using transmission electron microscopy and density functional theory, we
demonstrate that Mn atoms at these APBs couple antiferromagnetically. This antiferromagnetic interaction is
identified ...
Added: June 2, 2026
Wary R. R., Mahato B., Sharma N. et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 5099–5107
Development of heterojunction materials is an efficient approach for enhancing photocatalytic and photoelectrochemical processes. We develop a ZnO/CuO heterojunction via Cu doping into a ZnO matrix. Structural characterization confirmed that Cu was effectively incorporated into ZnO without any structural changes. The improved optical properties and reduced charge carrier recombination of the doped samples were confirmed ...
Added: June 2, 2026