State Energy Research Articles

Benchmarking of machine learning interatomic potentials for reactive hydrogen dynamics at metal surfaces

Abstract Simulations of chemical reaction probabilities in gas surface dynamics require the calculation of ensemble averages over many tens of thousands of reaction events to predict dynamical observables that can be compared to experiments. At the same time, the energy landscapes need to be accurately mapped, as small errors in barriers can lead to large deviations in reaction probabilities. This brings a particularly interesting challenge for machine learning interatomic potentials, which are becoming well-established tools to accelerate molecular dynamics simulations. We compare state-of-the-art machine learning interatomic potentials with a particular focus on their inference performance on CPUs and suitability for high throughput simulation of reactive chemistry at surfaces. The considered models include polarizable atom interaction neural networks (PaiNN), recursively embedded atom neural networks (REANN), the MACE equivariant graph neural network, and atomic cluster expansion potentials (ACE). The models are applied to a dataset on reactive molecular hydrogen scattering on low-index surface facets of copper. All models are assessed for their accuracy, time-to-solution, and ability to simulate reactive sticking probabilities as a function of the rovibrational initial state and kinetic incidence energy of the molecule. REANN and MACE models provide the best balance between accuracy and time-to-solution and can be considered the current state-of-the-art in gas-surface dynamics. PaiNN models require many features for the best accuracy, which causes significant losses in computational efficiency. ACE models provide the fastest time-to-solution, however, models trained on the existing dataset were not able to achieve sufficiently accurate predictions in all cases.

Data-driven probabilistic definition of the low energy conformational states of protein residues.

Protein dynamics and related conformational changes are essential for their function but difficult to characterise and interpret. Amino acids in a protein behave according to their local energy landscape, which is determined by their local structural context and environmental conditions. The lowest energy state for a given residue can correspond to sharply defined conformations, e.g.in a stable helix, or can cover a wide range of conformations, e.g.in intrinsically disordered regions. A good definition of such low energy states is therefore important to describe the behaviour of a residue and how it changes with its environment. We propose a data-driven probabilistic definition of six low energy conformational states typically accessible for amino acid residues in proteins. This definition is based on solution NMR information of 1322 proteins through a combined analysis of structure ensembles with interpreted chemical shifts. We further introduce a conformational state variability parameter that captures, based on an ensemble of protein structures from molecular dynamics or other methods, how often a residue moves between these conformational states. The approach enables a different perspective on the local conformational behaviour of proteins that is complementary to their static interpretation from single structure models.

Electrochemiluminescence of Ultrasmall Silica Nanoparticles from Size Modulation and Multipath Surface State Adjustment for Ultrasensitive HIV-DNA Fragment Detection.

Here, ultrasmall SiO2 nanoparticles (u-SiO2 NPs, <5 nm) with obvious electrochemiluminescence (ECL) phenomenon, which was absent for conventional silica nanoparticles (c-SiO2 NPs), were reported. In a finite ultrasmall volume, the u-SiO2 NPs exhibited increasing ground state energy and higher optical absorption strength due to the electron-hole confinement model and favored catalyzing the reaction through the rapid diffusion of bulk charge, resulting in apparent ECL emission. Then, Zn2+-induced u-SiO2 nanoaggregates (Zn/u-SiO2-Ov nAGG) were synthesized and exhibited improved ECL performance via multipath surface state adjustment of u-SiO2 from several aspects, including aggregation-induced ECL, the generation of oxygen vacancy (Ov), and more positive surface charge. In addition, an ECL biosensor was constructed for ultrasensitive human immunodeficiency virus-related deoxyribonucleic acid detection from 100 aM to 1 nM with a low limit of 50.48 aM, combining the ECL luminescence of Zn/u-SiO2-Ov nAGG with three-dimensional DNA nanomachine-mediated multioutput amplification for enhanced accuracy and sensitivity compared to the single-output method. Therefore, exploring the ECL of ultrasmall nanoparticles via the adjustment of size and surface state provided a valuable indication to a wider investigation and application of novel ECL materials for clinical diagnostic.

No more doubts about four NH-tautomers formation: 5,10-diaryl-corroles case theoretical study

The possibility of four NH-tautomers formation in asymmetrically substituted 5,10-diaryl-corrole free bases has been studied. The molecular conformation optimization has been carried out for four NH-tautomers in both the ground singlet S0 and the lowest excited triplet T1 states with the density functional theory, and the sets of integral and local structure parameters have been evaluated. The results unambiguously demonstrate that each of the four NH-tautomers has its unique molecular conformation. However, the ground state energies of the NH-tautomers were found to differ strongly as a function of the rotation degree of freedom of aryl substituents. Almost the same ground state energies of all NH-tautomers have been found for the substitution with sterically constrained mesityl groups. In contrast, a large energy gap has been revealed between two pairs of NH-tautomers in case of substitution with freely rotating phenyl groups. Therefore, in the former case, the relative populations of all four NH-tautomers are of the same order of magnitude and all four NH-tautomers coexist, but only two NH-tautomers are expected in the latter at room temperatures. The aromaticity degree and the [Formula: see text]-conjugation pathways have been evaluated for each of four NH-tautomers in both ground S0 and lowest excited triplet T1 states, and similar behavior was found for the pairs of NH-tautomers those protons are localized either in the dipyrromethene fragment or in the dipyrrole fragment of the macrocycle. All NH-tautomers were found to be aromatic in the ground state, but the inversion of aromaticity takes place in the lowest triplet T1 state for all of them. Finally, the energies of the four frontier molecular orbitals have been compared and analyzed in the framework of possible spectral differences between the NH-tautomers.

Fighting Noise with Noise: A Stochastic Projective Quantum Eigensolver.

In the current noisy intermediate scale quantum era of quantum computation, available hardware is severely limited by both qubit count and noise levels, precluding the application of many current hybrid quantum-classical algorithms to nontrivial quantum chemistry problems. In this paper we propose applying some of the fundamental ideas of conventional Quantum Monte Carlo algorithms─stochastic sampling of both the wave function and the Hamiltonian─to quantum algorithms in order to significantly decrease quantum resource costs. In the context of an imaginary-time propagation based projective quantum eigensolver, we present a novel approach to estimating physical observables which can lead to an order of magnitude reduction in the required sampling of the quantum state to converge the ground state energy of a system relative to current state-of-the-art eigensolvers. The method can be equally applied to excited-state calculations and, combined with stochastic approximations of the system Hamiltonian, provides a promising near-term approach to Hamiltonian simulation for general chemistry on quantum devices.

Almost Optimal Upper Bound for the Ground State Energy of a Dilute Fermi Gas via Cluster Expansion

AbstractWe prove an upper bound on the energy density of the dilute spin-$$\frac{1}{2}$$ 1 2 Fermi gas capturing the leading correction to the kinetic energy $$8\pi a \rho _\uparrow \rho _\downarrow $$ 8 π a ρ ↑ ρ ↓ with an error of size smaller than $$a\rho ^{2}(a^3\rho )^{1/3-\varepsilon }$$ a ρ 2 ( a 3 ρ ) 1 / 3 - ε for any $$\varepsilon &gt; 0$$ ε &gt; 0 , where a denotes the scattering length of the interaction. The result is valid for a large class of interactions including interactions with a hard core. A central ingredient in the proof is a rigorous version of a fermionic cluster expansion adapted from the formal expansion of Gaudin et al. (Nucl Phys A 176(2):237–260, 1971. https://doi.org/10.1016/0375-9474(71)90267-3).

New features in Franck–Hertz experiment with argon: experiment and Monte Carlo simulation

In this work, a homemade apparatus was built to perform the Franck–Hertz experiment with argon. The lowest energy state and the higher energy state of argon can be excited by the Franck–Hertz experiment. The excitation energies of the argon atom are measured by using the setup. The obtained higher excitation energy of argon atoms is 13.73 ± 0.28 eV, for the mixture of higher energy states 3s 23p 53d and 3s 23p 54p. A plate capacitor model was constructed to simulate the inelastic collisions between electrons and argon atoms using the Monte Carlo method. The simulated current curve and electron energy distribution agrees with that of Franck–Hertz experiments, especially the features of higher excited state. The Monte Carlo simulation indicates the deformed electron energy distribution results from the change in excitation proportion of energy levels during the collisions of electrons and argon atoms. Moreover, the new features in Franck–Hertz curve are ascribed to the higher excitation states of argon atoms. The experimental setup has been applied to undergraduate physics experiment teaching in college. Students can perform the Franck–Hertz curve measurement of not only the lowest excited state, but also the higher excited states of argon. In addition, students can do the Monte Carlo simulations for the experimental Franck–Hertz curves and gain a better understanding of electron-argon atom collisions in the experiment. The new designed experiment will make students more familiar with the quantum behavior in atomic physics and quantum mechanics course.

Аналіз факторів впливу на споживання електроенергії при запровадженні «Концепції «зеленого» енергетичного переходу України до 2050 року»

On the way to EU membership, Ukraine joined the "European Green Deal", which aims to achieve zero greenhouse gas emissions and zero environmental pollution by transitioning from the use of fossil fuels to renewable sources of energy and raw materials in the member states of the European Union by 2050. The concept of the "green" energy transition of Ukraine by 2050 was formulated, which involves a change in approaches to the development of energy with an emphasis on the problem of combating climate change and sustainable economic development. When achieving the goals of the "green" transition, it is important to understand which factors have the greatest impact on electricity consumption. It is promising to include such factors in electricity demand forecasting models. These models will become increasingly important to ensure network reliability and efficiency. Identifying the factors that affect energy consumption can drive innovation in energy-efficient technologies and practices. The article concludes that electricity consumption in Ukraine is affected by the same main factors as in other countries of the world. The desired reduction in electricity consumption can be achieved both by purely economic measures (increasing tariffs) and by more acceptable, technological measures. However, in the conditions of war, there are additional difficulties, such as the difficulty of forecasting the structure, state, and development of the energy system on the energy market. A significant part of the population now has more urgent problems than energy conservation, so the role of the state in this issue is increasing. Ukraine's energy system has already suffered significant destruction, and this process is ongoing and may continue for an indefinite period of time. Despite the difficulties, the lost power system equipment is gradually being replaced with new, more technologically advanced equipment. Some of the enterprises that had significant consumption were either lost or failed. The most adapted to new problems turned out to be the trade sector and the service sector and part of the population. Here, there is a rapid transition to the use of own generators, solar panels and electric transport, which reduces the consumption of electricity from the state power system. Industry, taking into account the funds required for this, will replace technologies with more energy-efficient ones after the end of the active phase of the war. Keywords: "green" transition, energy efficiency, electricity consumption, electricity demand forecasting, energy system.

Unconventional edge states in a two-leg ladder

Some popular mechanisms for restricting the diffusion of waves include introducing disorder (to provoke Anderson localization) and engineering topologically non-trivial phases (to allow for topological edge states to form). However, other methods for inducing somewhat localized states in elementary lattice models have been historically much less studied. Here we show how edge states can emerge within a simple two-leg ladder of coupled harmonic oscillators, where it is important to include interactions beyond those at the nearest neighbor range. Remarkably, depending upon the interplay between the coupling strength along the rungs of the ladder and the next-nearest neighbor coupling strength along one side of the ladder, edge states can indeed appear at particular energies. In a wonderful manifestation of a type of bulk-edge correspondence, these edge state energies correspond to the quantum number for which additional stationary points appear in the continuum bandstructure of the equivalent problem studied with periodic boundary conditions. Our theoretical results are relevant to a swathe of classical or quantum lattice model simulators, such that the proposed edge states may be useful for applications including waveguiding in metamaterials and quantum transport.

A variational approach to ground state energy estimation in relativistic quantum systems

The variational method in quantum mechanics plays a crucial role in estimating upper bound values of eigenenergies, particularly in the efficient determination of ground state energies. This paper introduces a formalism for the calculation of ground state energies in relativistic quantum systems employing the variational method. The proposed approach is applied to specific physical systems, allowing us to evaluate its effectiveness. Furthermore, we compare the results obtained through this method with existing literature, shedding light on its accuracy and applicability in the context of relativistic quantum systems.

Ground state energy of Bogoliubov energy functional in the high density limit

We consider the Bogoliubov energy functional proposed by Napiórkowski, Reuvers and Solovej and analize it in the high density regime. We derive a two term asymptotic expansion of the ground state energy.

Effect of the electric field orientation on stark shift, dipole moment and electronic properties in a circular toroidal quantum ring: Presence of shallow donor impurity

This research investigates the influence of electric field orientation on the physical properties of a Gallium Arsenide (GaAs) Circular Toroidal Quantum Ring (CTQR) in the presence of shallow donor impurity. Using the effective mass approximation and an infinite potential well, we delve into how electric field directions specifically 0, 45, and 90 degrees on the xy-plane affect physical behaviors such as binding energy, electronic energy, the Stark effect, dipole moment and donor impurity position. Utilizing the finite difference method for our numerical analysis, we discovered interesting size-dependent behaviors. Our findings reveal intriguing insights. Initially, we observed that the electronic energy exhibits minimal sensitivity to the direction of the electric field in smaller CTQR. Notably, the ground state energy increases when the electric field’s direction shifts from φF=0 to φF=90∘. The electric field’s influence on the binding energy varies depending on its orientation. In larger structures, we observe a lower binding energy. Thus, our study unveils the influence of the electric field’s direction on Stark shifts and dipole moment which opens pathways for a deeper understanding of potential applications in this domain.

Unconventional edge states in a two-leg ladder

Some popular mechanisms for restricting the diffusion of waves include introducing disorder (to provoke Anderson localization) and engineering topologically non-trivial phases (to allow for topological edge states to form). However, other methods for inducing somewhat localized states in elementary lattice models have been historically much less studied. Here we show how edge states can emerge within a simple two-leg ladder of coupled harmonic oscillators, where it is important to include interactions beyond those at the nearest neighbor range. Remarkably, depending upon the interplay between the coupling strength along the rungs of the ladder and the next-nearest neighbor coupling strength along one side of the ladder, edge states can indeed appear at particular energies. In a wonderful manifestation of a type of bulk-edge correspondence, these edge state energies correspond to the quantum number for which additional stationary points appear in the continuum bandstructure of the equivalent problem studied with periodic boundary conditions. Our theoretical results are relevant to a swathe of classical or quantum lattice model simulators, such that the proposed edge states may be useful for applications including waveguiding in metamaterials and quantum transport.

A Short Proof of Bose–Einstein Condensation in the Gross–Pitaevskii Regime and Beyond

AbstractWe consider dilute Bose gases on the three-dimensional unit torus that interact through a pair potential with scattering length of order $$ N^{\kappa -1}$$ N κ - 1 , for some $$\kappa &gt;0$$ κ &gt; 0 . For the range $$ \kappa \in [0, \frac{1}{43})$$ κ ∈ [ 0 , 1 43 ) , Adhikari et al. (Ann Henri Poincaré 22:1163–1233, 2021) proves complete BEC of low energy states into the zero momentum mode based on a unitary renormalization through operator exponentials that are quartic in creation and annihilation operators. In this paper, we give a new and self-contained proof of BEC of the ground state for $$ \kappa \in [0, \frac{1}{20})$$ κ ∈ [ 0 , 1 20 ) by combining some of the key ideas of Adhikari et al. (Ann Henri Poincaré 22:1163–1233, 2021) with the novel diagonalization approach introduced recently in Brooks (Diagonalizing Bose Gases in the Gross–Pitaevskii Regime and Beyond, arXiv:2310.11347), which is based on the Schur complement formula. In particular, our proof avoids the use of operator exponentials and is significantly simpler than Adhikari et al. (Ann Henri Poincaré 22:1163–1233, 2021).

Stark shift in a Frost-Musulin quantum dot: Analytical solution

In the research, a quantum dot (QD) under an external magnetic field is theoretically investigated. The confining potential applied to the charge carriers is chosen as the Frost-Musulin (FM) potential model. First, the energy eigenvalues and eigenstates have been analytically obtained by Nikiforov-Uvarov (NU) procedure. Then, an electric field is imposed on the system. The Stark shift effect (SSE) has been calculated and an analytical relation has been obtained in terms of the Jacobi polynomials. The findings show that the shift of electron energy states at large, and small electric fields are different. The shift is small at weak electric fields. The electron energy states decrease with the increment of the electric field. The electron states are increased by enhancing the system size. In summary, the SSE can be tuned by setting the electric field, the potential height, and the size of QD.

Dynamical Symmetry and B(E2) Transitions of (_42^94)Mo by Utilizing (IBM-1)

Background:In this study, we utilize the IBM-1 model to theoretically investigate the structural characteristics of , with a specific emphasis on a nucleus consisting of 5 bosons. Employing the IBM-1, an innovative interacting boson model, we analyze the nuclear structure. Materials and Methods: In our theoretical exploration, we delved into the nuclear architecture of Molybdenum. Employing the Interacting Boson Model (IBM-1), we identified the pertinent Hamiltonian to scrutinize the isotope in this research endeavor. Results: Our investigation delved into the symmetry limit of the proposed nucleus, unveiling its stable nature within the SU(5) dynamical symmetry domain. To optimize alignment with observed energy states in experiments, we meticulously determined the parameters in the IBM-1 Hamiltonian equation. Furthermore, our research extends to the computation of B(E2) transitions, quadrupole moments, and energy levels across all bands for the examined nucleus. Conclusions: Our investigation reveals the stability of the nucleus in the isotope, showcasing the presence of SU(5) dynamical symmetry. These findings offer fresh perspectives by suggesting additional electric quadrupole moments.

D-meson production in p+Pb collisions with the analytical TMD from the color dipole models

Abstract The D-meson production in proton-lead (p+Pb) collisions is globally investigated within the color dipole framework. To simplify the Fourier transform, the analytical transverse momentum distribution (TMD) functions extracted from different color dipole models are used. With the Glauber-Gribov method, the impact parameter dependence is considered for the nuclear modification of the gluon density. We obtain from comparison with the recent experimental data from LHCb and ALICE collaborations that the theoretical results from the Kovchegov Lu and Rezaeian (KLR) model are in good agreement with the experimental data at small PT , and the results from the Golec-Biernat-Wusthoff (GBW) and Bartels, Golec-Biernat and Kowalski (BGK) model are reasonable at all rapidity bins. Then, the influence of the initial state energy loss effect on D-meson production in p+Pb collisions is analyzed. A clear reduction for the nuclear modification factor is shown at backward rapidity. Finally, the predictive results for D0 and D+ production differential cross section versus rapidity (Y ) in p+Pb collisions are given.

Lambda motion and cluster states of [formula omitted] predicted via neural networks guided microscopic calculation

We investigate the Λ particle motion and cluster states of BeΛ9−11 using a novel multiple cooling approach guided by the Control Neural Networks method (Ctrl.NN). The numerical results are well reproduced, and the Ctrl.NN method shows rapid convergence concerning the set of the basis states in comparison to traditional generator coordinate method (GCM) calculations. Taking advantage of this merit, we calculate ground state energies and rotational bands of BeΛ9−11 which agree well with experimental observations. By analyzing the density distributions of the main basis, a slight short-range repulsive correlation between Λ particle and α clusters in directions perpendicular to the axis of the Be8 core is revealed. The Λ particle presents a significant broad distribution as a consequence of this correlation, which we call an “analog π-orbit” structure. Furthermore, we prove that this correlation originates from the competition between kinetic energy and Λ-N interaction, as indicated by the energy curves for different configurations of BeΛ9. In the ground states of BeΛ10 and BeΛ11, the Λ particle is confined in a cage-like structure of core nuclei formed by two α clusters and valence neutrons. These structures lead to the development of more compact Λ particle configurations, and the shrinkage of α-α relative distance is also well reproduced.

Insights into the function of metallic 1T phase tungsten disulfide as cocatalyst decorated zinc indium sulfide for enhanced photocatalytic hydrogen production activity

Improving the separation efficiency of carriers is an important part of enhancing photocatalytic activity. Herein, we successfully decorated metallic 1T phase tungsten disulfide (1T-WS2) on the surface of zinc indium sulfide (ZnIn2S4) and investigated the synergistic effect of 1T-WS2 on ZnIn2S4. The characterization results show that 1T-WS2 improves the light absorption capacity and utilization efficiency, increases the catalytic active site, improves the photogenerated charge separation efficiency, and optimizes the reduction potential of ZnIn2S4. Theoretical calculations show that compared with ZnIn2S4, 1T-WS2/ZnIn2S4 has a smaller adsorption Gibbs free energy of the intermediate state H*, which is conducive to the catalytic reaction. Under simulated solar irradiation, the hydrogen (H2) production rate of 1T-WS2/ZnIn2S4 with a loading of 12 wt% reaches 30.90 mmol h−1 g−1, which is 3.38 times higher than that of single ZnIn2S4 (9.13 mmol h−1 g−1). In addition, the apparent quantum efficiency of 1T-WS2/ZnIn2S4 with a loading of 12 wt% reaches 21.14 % under monochromatic light at a wavelength of λ = 370 nm. This work analyzes the light absorption and carrier separation to the catalytic site, and elucidates the mechanism for the enhancement of the photocatalytic hydrogen production performance.

Utilizing the Hartree-Fock Method to Analyze Carbon Dioxide Molecule

The determination of the ground state of the carbon dioxide molecule is conducted through matrix Hartree-Fock computations for a polyatomic molecule. Utilization of basis sets is implemented to achieve a precision that approaches the sub-μ Hartree of the CO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; molecule for the energy levels. Utilizing a 28s14p14d14f atom-centered and a 24sl0plld bond-centered Gaussian basis set, the upper limit for the Hartree-Fock ground state energy of CO&amp;lt;sub&amp;gt;2&amp;lt;/sub&amp;gt; at its practical picture has been calculated, yielding a value of -187.125408 Hartree. Utilizing our knowledge in diatomic molecules, we approximate the precision of this measurement to fall within 5-6 μ Hartree. The current computations offer a methodology to assess the precision of different basis sets frequently utilized in molecular self-consistent field investigations. These basis sets encompass STOJG, 4-31G, 6-31G, 6-31G(3d), 6-31IG, 6-311+G(3d0, D95, and D95V+(3d)), alongside cc-pVDZ, uug-cc-pVDZ, cc-pVTZ, and aug-cc-pVTZ, which have been proposed for the purpose of investigating electron correlation. We have recently performed calculations on the CO1 ground state at the nuclear geomevy employed in the presenl work using the basis sets proposed by Dunning and co-workers and designated cc-pVQZ. aupcc-pVQZ, cc-pVSZ and nupcc-pVSZ. The estimated basis set truncation emrs for these sets are 0.00371, 0.003 19, 0.00047 and 0.00039 Hartree respectively.