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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:
Melnikov I., Pelinovsky E., Nonlinear Dynamics 2026 No. 114 Article 934
Pyramidal solitons (solitons with more than two inflection points) of the generalized Korteweg–de Vries (KdV) equation are investigated. Necessary and sufficient conditions for the existence of such structures are presented. Within the framework of the generalized Gardner equation — the simplest model that admits pyramidal solitons as solutions — it is shown that these solutions ...
Added: August 27, 2026
Zhukov A., Kryzhanovskaya N., Moiseev E. et al., Nature 2026 Vol. 656 P. 80–85
Reaching lasing in electrically pumped microdevices based on solution-processed
semiconductors poses a substantial scientific and technological challenge. Halide
perovskites offer a promising platform for electrical injection1, as their optically
excited single-crystal cavities2–4 and predesigned5,6 or postprocessed microstructures7,8
have exhibited low lasing threshold. Indirect electrical pumping of a dual-cavity
perovskite laser was recently obtained9, using a well-established technological
concept of embedding a ...
Added: August 27, 2026
Belousov Y., Кискин М. А., Sidoruk A. et al., Australian Journal of Chemistry 2022 Vol. 75 No. 9 P. 572–580
Four new complexes [Ln(pfaa)3(H2O)2]n (Ln = Eu (1), Tb (2)) and [Ln2Cd2(pfaa)10 (phen)2(EtOH)2]·2MeCN (Ln = Eu (3), Tb (4), phen = 1,10-phenanthroline) based on pentaphorphenylacetic acid (Hpfaa) have been prepared and completely investigated. The structures of compounds 1 and 3 were studied by single crystal X-ray diffraction analysis: the isostructural complexes 1 and 2 represent ...
Added: August 26, 2026
Mazur D., Brandyshev P., Doronin S. V. et al., Electrochimica Acta 2026 Vol. 577 Article 149729
The electric double layer (EDL) at a single-crystal metal surface is controlled not only by the electrolyte composition and the electrode potential, but also by the atomic structure of the surface itself. This makes the Ag(hkl)/NaF interface a stringent test for continuum theories of the EDL. In the third part of our series, we examine ...
Added: August 20, 2026
Stukach O., , 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
Gimaev R., Karpenkov A., Shelkovyi F. et al., Journal of Alloys and Compounds 2026 No. 1080 Article 190307
The magnetothermal properties of the quaternary Fe49Rh46.1Pd3.1Ir1.8 alloy are investigated by a combination of first-principles calculations, structural characterization, magnetometry, calorimetry, and direct measurements of the adiabatic temperature change. An exceptional magnetocaloric response is obtained, with ΔTad reaching −11.9 K in a field of 1.85 T under the discontinuous protocol and −8.6 K under the continuous ...
Added: August 18, 2026
Beck M. E., Seidov S., Mukhin S., Physical Review A: Atomic, Molecular, and Optical physics 2026
Quantum dissipation is studied in the superradiant phase of the extended Dicke model. It is demonstrated analytically by quantum mechanical derivation of the Lindblad equation for the Dicke model in the superradiant state coupled to Caldeira-Leggett thermal bath that the effective viscosity appearing in the semiclassical equations of motion of polaritonic condensate survives in the zero-temperature limit ...
Added: August 13, 2026
S. S. Seidov, N. G. Pugach, Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 7 Article 074504
In this manuscript we consider a superconducting film in the vicinity of the critical temperature and presence of the proximity effect. We analytically solve the corresponding linearized Usadel equation and the self-consistency equation, defining the critical temperature. This is a system of coupled differential and integral equations for the anomalous Green's function and the order parameter of ...
Added: August 13, 2026
Ievlev E., Marshakov A., Sumbatian G. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 Article 046006
We continue the study of non-Abelian vortex string in 4D N =2 supersymmetric QCD (SQCD) as
critical superstring, and extend this analysis to UðNÞ gauge theory with arbitrary even N and Nf = 2N
number of quarks. We introduce a special mass deformation and show that the SQCD hadron spectrum is
still given by the string spectrum on the ...
Added: August 13, 2026
Ratnikov F., Bocharnikov V., Journal of High Energy Physics 2026 Vol. 2026 P. 1–21
The BM@N experiment (Baryonic Matter at the Nuclotron) is the first fixed-target experiment at the JINR NICA accelerator complex. In this work, data on the interactions of a carbon-ion beam with kinetic energies of 4.0A GeV and 4.5A GeV with C, Al, Cu, and Pb targets are used to measure transverse momentum spectra and rapidity ...
Added: August 12, 2026
Budkov Y., Kalikin N., Journal of Chemical Physics 2026 Vol. 165 Article 064506
A self-consistent statistical-mechanical theory of the Hall effect in electrolyte solutions is developed by extending the self-consistent Debye–Hückel–Onsager (SCDHO) framework to crossed electric and magnetic fields. The theory incorporates non-local ionic charge distributions via Slater-type form factors, regularizing the Coulomb interaction at short range, and accounts for dielectric friction through ion-specific coefficients, employing experimental values ...
Added: August 12, 2026
Novikov A., New Journal of Chemistry 2026 Vol. 50 P. 13931–13957
The rational design of coinage metal nanocarriers requires a mechanistic understanding of metal-drug binding and predictive descriptors that translate molecular interactions into design rules. Using DFT (B3LYP-D3BJ/def2-TZVP, SMD water), we systematically investigated the binding of 5-fluorouracil (5-FU) and levodopa (l-DOPA) to neutral and cationic homo- and heteronuclear dimers of Au, Ag, and Cu (Au2, Ag2, ...
Added: August 12, 2026
Ali S., Bocharnikov V., Ratnikov F. et al., Sensors 2026 Vol. 26 No. 16 Article 5024
Large distributed sensor arrays require repeated recalibration as radiation damage, material aging, gain variation, and readout drift alter channel responses. We studied a high-granularity calorimeter as a large sensor array and addressed unsupervised recalibration from two unpaired datasets: a nominal reference response and an aged response with attenuated cell-wise signals. Aging was modeled by a ...
Added: August 11, 2026
Ponomarev A., Aleksandrov N., Journal of Physics D: Applied Physics 2026 Vol. 59 No. 31 Article 315205
Electron attachment and detachment in H2O:O2 and H2O:air mixtures are theoretically studied at moderate (40–100 Td) reduced electric fields. It is shown that there are two synergistic mechanisms of ultra-rapid electron detachment from negative ions in these mixtures, whereas these detachment channels are absent in pure gases. Effective attachment coefficient calculated with consideration for fast ion–molecule ...
Added: August 6, 2026
Khrapai V., Tikhonov E., Nature Physics 2026 P. 1198–1199
Feng et al.1 presented transport measurements of three-terminal normal–superconductor–normal devices based on topological insulator nanowires. They measured the full differential conductance matrix, defined as Gij = ∂Ii /∂Vj , beyond the linear response regime as a function of various control parameters. Here i, j∈ [1, 2] denote normal terminals biased by the voltages V1 and ...
Added: August 5, 2026
G. G. Bondarenko, Kristya V. I., Savichkin D. O. et al., Journal of Surface Investigation: X-Ray, Synchrotron and Neutron Techniques 2026 Vol. 20 No. 2 P. 417–423
A model of a glow gas discharge in a mixture of argon and mercury vapor is formulated in the presence
of a thin insulating film on the cathode surface. Dependences of the discharge characteristics on the
mixture temperature are calculated in the range of its variation, in which a noticeable contribution to ionization
of the working gas is ...
Added: August 1, 2026
Касимов Р. Х., Аржанов А. И., Седых К. О. et al., Оптический журнал 2026 Т. 93 № 1 С. 80–86
Предмет исследования. Использование метода капельного нанесения для изготовления источника одиночных фотонов. Цель работы. Разработка технологического процесса изготовления источника одиночных фотонов на коллоидных квантовых точках для использования их в фотон- ных интегральных схемах. Метод. На первом этапе в программе ANSYS Lumerical рассчитыва- ются период и фактор заполнения фокусирующих элементов связи на длинах волн 545 и 600 ...
Added: July 31, 2026
Nevzorov A., Golikov A., Gneushev D. et al., JETP Letters 2026 Vol. 123 No. 3 P. 147–151
This paper demonstrates a special stochastic operation mode of a photonic element with a thin GeTe film deposited at a silicon nitride waveguide. As opposed to traditional deterministic switching between stable states, it has been shown that identical pump laser pulses cause a stochastic change in the transmission coefficient. The discovered effect opens up new ...
Added: July 31, 2026
Dual-mode infrared detection via photovoltaic and barrier pyroelectric effects in PbTe p–n junctions
Jarashneli A., Danil Kobtsev, Upcher A. et al., Journal of Applied Physics 2026 Vol. 140 No. 2 Article 024501
In the work, two effects appeared in PbTe p–n junctions under mid-wavelength infrared (2 − 5 μm) and long-wavelength infrared irradiation (≈10.6 μm). The first effect was created by the optical absorption of lR-photons in PbTe and caused by its photovoltage effect. The second novel effect is related to the heating process and the formation ...
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
Dikhtievskaya K., Argunov E., Alexey I. Kartsev et al., The Journal of Physical Chemistry Letters 2026 Vol. 17 No. 17 P. 4999–5004
In this study we revealed the effect of scandium doping on the electronic and superconducting properties of the MgB2 compound. Calculations demonstrate that Sc substitutes for Mg atoms, acting as an electron donor. Mg substitution diminishes the density of states in the σ-band and attenuates the electron–phonon coupling, thereby elucidating the reduction in critical temperature. Simultaneously, ...
Added: June 2, 2026
T.V. Pavlova, Shevlyuga V. M., Applied Surface Science 2026 Vol. 736 Article 166813
The objective of miniaturizing doped areas in silicon, with the ultimate goal of achieving atomic-precision doping, requires a fundamental understanding of the dopant incorporation process at the atomic level. We present a combined scanning tunneling microscopy (STM) and density functional theory (DFT) investigation of single phosphorus atom incorporation into the Si(100) surface. Phosphorus was supplied ...
Added: May 19, 2026