Random Green's Function Method for Large-Scale Electronic Structure Calculation

We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation.

Emerging perovskite materials for supercapacitors:Structure,synthesis,modification,advanced characterization,theoretical calculation and electrochemical performance

As a new generation electrode materials for energy storage,perovskites have attracted wide attention because of their unique crystal structure,reversible active sites,rich oxygen vacancies,and good stability.In this review,the design and engineering progress of perovskite materials for supercapacitors(SCs)in recent years is summarized.Specifically,the review will focus on four types of perovskites,perovskite oxides,halide perovskites,fluoride perovskites,and multi-perovskites,within the context of their intrinsic structure and corresponding electrochemical performance.A series of experimental variables,such as synthesis,crystal structure,and electrochemical reaction mechanism,will be carefully analyzed by combining various advanced characterization techniques and theoretical calculations.The applications of these materials as electrodes are then featured for various SCs.Finally,we look forward to the prospects and challenges of perovskite-type SCs electrodes,as well as the future research direction.

Utility and Application of a Versatile Analytical Method for MMF Calculation in AC Machines

A versatile analytical method(VAM) for calculating the harmonic components of the magnetomotive force(MMF) generated by diverse armature windings in AC machines has been proposed, and the versatility of this method has been established in early literature. However, its practical applications and significance in advancing the analysis of AC machines need further elaboration. This paper aims to complement VAM by augmenting its theory, offering additional insights into its conclusions, as well as demonstrating its utility in assessing armature windings and its application of calculating torque for permanent magnet synchronous machines(PMSM). This work contributes to advancing the analysis of AC machines and underscores the potential for improved design and performance optimization.

High-throughput calculation-based rational design of Fe-doped MoS_(2) nanosheets for electrocatalytic p H-universal overall water splitting

Electrocatalytic water splitting is crucial for H2generation via hydrogen evolution reaction(HER)but subject to the sluggish dynamics of oxygen evolution reaction(OER).In this work,single Fe atomdoped MoS_(2)nanosheets(SFe-DMNs)were prepared based on the high-throughput density functional theory(DFT)calculation screening.Due to the synergistic effect between Fe atom and MoS_(2)and optimized intermediate binding energy,the SFe-DMNs could deliver outstanding activity for both HER and OER.When assembled into a two-electrode electrolytic cell,the SFe-DMNs could achieve the current density of 50 mA cm^(-2)at a low cell voltage of 1.55 V under neutral condition.These results not only confirmed the effectiveness of high-throughput screening,but also revealed the excellent activity and thus the potential applications in fuel cells of SFe-DMNs.

Financial Calculation Problems and Countermeasure Analysis of Large-Scale Engineering Construction Projects

The financial aspects of large-scale engineering construction projects profoundly influence their success.Strengthening cost control and establishing a scientific financial evaluation system can enhance the project’s economic benefits,minimize unnecessary costs,and provide decision-makers with a robust financial foundation.Additionally,implementing an effective cash flow control mechanism and conducting a comprehensive assessment of potential project risks can ensure financial stability and mitigate the risk of fund shortages.Developing a practical and feasible fundraising plan,along with stringent fund management practices,can prevent fund wastage and optimize fund utilization efficiency.These measures not only facilitate smooth project progression and improve project management efficiency but also enhance the project’s economic and social outcomes.

N-Calculator与NUFER耦合模型和组合预测法在食物氮足迹研究中的应用

为改善传统N-Calculator模型的局限性,加强食物氮足迹核算结果与环境影响的联系,提高活性氮管理预见性,将N-Calculator模型与食物系统养分流动(Nutrient Flows in Food Chains,Environment and Resources Use,NUFER)模型进行耦合,以估算我国2001—2020年人均食物氮足迹,建立组合预测体系。结果显示:2001—2020年,我国人均食物氮足迹由16.04 kg N/a增至18.95 kg N/a;全国食物氮足迹由20.47 Mt N/a增至26.76 Mt N/a;居民饮食结构正由以植物源食物为主的低氮消费模式转向以动物源食物为主的高氮消费模式;食物生产过程产生的活性氮的最终归宿为大气(64.3%)、水体和深层土壤(35.7%);我国食物氮足迹与人均可支配收入、城市化率、动物源食物消费氮占比呈正相关性,与恩格尔系数呈负相关性;未来10 a我国人均食物氮足迹呈增长趋势,预测结果显示年均增幅为0.16 kg N/a。

GPU-based cross-platform Monte Carlo proton dose calculation engine in the framework of Taichi

In recent years,graphics processing units(GPUs)have been applied to accelerate Monte Carlo(MC)simulations for proton dose calculation in radiotherapy.Nonetheless,current GPU platforms,such as Compute Unified Device Architecture(CUDA)and Open Computing Language(OpenCL),suffer from cross-platform limitation or relatively high programming barrier.However,the Taichi toolkit,which was developed to overcome these difficulties,has been successfully applied to high-performance numerical computations.Based on the class II condensed history simulation scheme with various proton-nucleus interactions,we developed a GPU-accelerated MC engine for proton transport using the Taichi toolkit.Dose distributions in homogeneous and heterogeneous geometries were calculated for 110,160,and 200 MeV protons and were compared with those obtained by full MC simulations using TOPAS.The gamma passing rates were greater than 0.99 and 0.95 with criteria of 2 mm,2%and 1 mm,1%,respectively,in all the benchmark tests.Moreover,the calculation speed was at least 5800 times faster than that of TOPAS,and the number of lines of code was approximately 10 times less than those of CUDA or OpenCL.Our study provides a highly accurate,efficient,and easy-to-use proton dose calculation engine for fast prototyping,beamlet calculation,and education purposes.

Design of high-performance ion-doped CoP systems for hydrogen evolution:From multi-level screening calculations to experiment

Rational design of high-performance electrocatalysts for hydrogen evolution reaction(HER)is vital for future renewable energy systems.The incorporation of foreign metal ions into catalysts can be an effective approach to optimize its performance.However,there is a lack of systematic theoretical studies to reveal the quantitative relationships at the electronic level.Here,we develop a multi-level screening methodology to search for highly stable and active dopants for CoP catalysts.The density functional theory(DFT)calculations and symbolic regression(SR)were performed to investigate the relationship between the adsorption free energy(ΔG_(H^(*)))and 10 electronic parameters.The mathematic formulas derived from SR indicate that the difference of work function(ΔΦ)between doped metal and the acceptor plays the most important role in regulatingΔG_(H^(*)),followed by the d-band center(d-BC)of doped system.The descriptor of HER can be expressed asΔG_(H^(*))=1.59×√|0.188ΔΦ+d BC+0.120|1/2-0.166 with a high determination coefficient(R^(2)=0.807).Consistent with the theoretical prediction,experimental results show that the Al-CoP delivers superior electrocatalytic HER activity with a low overpotential of75 m V to drive a current density of 10 mA cm^(-2),while the overpotentials for undoped CoP,Mo-CoP,and V-CoP are 206,134,and 83 m V,respectively.The current work proves that theΔΦis the most significant regulatory parameter ofΔG_(H^(*))for ion-doped electrocatalysts.This finding can drive the discovery of high-performance ion-doped electrocatalysts,which is crucial for electrocatalytic water splitting.

First-principles calculations of Ni–(Co)–Mn–Cu–Ti all-d-metal Heusler alloy on martensitic transformation,mechanical and magnetic properties

The martensitic transformation,mechanical,and magnetic properties of the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) (x=0.125,0.25,0.375,0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5)[(x=0.125,y=0.125,0.25,0.375,0.5) and (x=0.125,0.25,0.375,y=0.625)]alloys were systematically studied by the first-principles calculations.For the formation energy,the martensite is smaller than the austenite,the Ni–(Co)–Mn–Cu–Ti alloys studied in this work can undergo martensitic transformation.The austenite and non-modulated (NM) martensite always present antiferromagnetic state in the Ni_(2)Mn_(1.5-x)Cu_(x)Ti_(0.5) and Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) (y<0.625) alloys.When y=0.625 in the Ni_(2-y)Co_(y)Mn_(1.5-x)Cu_(x)Ti_(0.5) series,the austenite presents ferromagnetic state while the NM martensite shows antiferromagnetic state.Cu doping can decrease the thermal hysteresis and anisotropy of the Ni–(Co)–Mn–Ti alloy.Increasing Mn and decreasing Ti content can improve the shear resistance and normal stress resistance,but reduce the toughness in the Ni–Mn–Cu–Ti alloy.And the ductility of the Co–Cu co-doping alloy is inferior to that of the Ni–Mn–Cu–Ti and Ni–Co–Mn–Ti alloys.The electronic density of states was studied to reveal the essence of the mechanical and magnetic properties.

Passivation of PEA^(+)to CsPbI_(3)(110)Surface States:From the First Principles Calculations

This work investigates the effect of passivation on the electronic properties of inorganic perovskite CsPbI_(3)materials by using first-principles calculations with density functional theory(DFT).The passivation effect after the addition of Phenylethylamine(PEA+)molecule to CsPbI_(3)(110)surface is studied.The results of density of states(DOS)calculations show that the CsPbI_(3)(110)surface model with I atom terminated reveals new electronic DOS peaks(surface states)near the Fermi level.These surface states are mainly due to the contribution of I-5p orbital and are harmful to the CsPbI_(3)-based solar cells because they reduce the photoelectric conversion efficiency.The surface states near the Fermi level are significantly reduced,and the decline rate reaches 38.8%with the addition with PEA+molecule to the CsPbI3(110)surface.

A review of monitoring,calculation,and simulation methods for ground subsidence induced by coal mining

Subsidence data acquisition methods are crucial to mining subsidence research and an essential component of achieving the goal of environmentally friendly coal mining.The origin and history of the existing methods of field monitoring,calcula-tion,and simulation were introduced.It summarized and analyzed the main applications,flaws and solutions,and improve-ments of these methods.Based on this analysis,the future developing directions of subsidence data acquisition methods were prospected and suggested.The subsidence monitoring methods have evolved from conventional ground monitoring to combined methods involving ground-based,space-based,and air-based measurements.While the conventional methods are mature in technology and reliable in accuracy,emerging remote sensing technologies have obvious advantages in terms of reducing field workload and increasing data coverage.However,these remote sensing methods require further technological development to be more suitable for monitoring mining subsidence.The existing subsidence calculation methods have been applied to various geological and mining conditions,and many improvements have already been made.In the future,more attention should be paid to unifying the studies of calculation methods and mechanical principles.The simulation methods are quite dependent on the similarity of the model to the site conditions and are generally used as an auxiliary data source for subsidence studies.The cross-disciplinary studies between subsidence data acquisition methods and other technologies should be given serious consideration,as they can be expected to lead to breakthroughs in areas such as theories,devices,software,and other aspects.

Parameter calculation and result storage for phase-field simulation in α-Mg dendrite growth of Mg-5-wt% Zn alloy

Parameter calculation and result storage, as two necessary steps in phase-field simulation play an important role in ensuring the accuracy of simulation results. A strategy of parameter calculation and result storage is presented for phase-field simulation in α-Mg dendrite growth of Mg-5-wt% Zn alloy under isothermal solidification. Based on the phase diagram and empirical formulas, key parameters of the phase-field model, such as equilibrium partition coefficient k, liquidus slope m, solutal diffusion coefficient in liquid Dl, and solutal diffusion coefficient in solid Ds, can be obtained.Both structured grid method and structured point method can be used to store simulation results, but using the latter method will reduce about 60% storage space and 37.5% storage time compared with the former. Finally, convergent simulation results of α-Mg dendrite growth are obtained and they are in good agreement with the experimental results about optical micrograph, which verify the accuracy of parameters and stability of storage method.

Spectroscopic Electrochemical Properties and DFT Calculation of 1-Aryltriazenes

Electrochromic materials are of great interest for their potential in eyewear protection and data storage devices, as they change colors in response to electrochemical switching. While many of the systems currently used are based on inorganic materials, organic materials such as triazenes have emerged as viable alternatives due to their unique properties, including optical properties. Triazenes are a class of organic compounds with three consecutive nitrogen atoms in an acyclic arrangement, and they have been used for a variety of applications in medicinal and synthetic chemistry. However, the effects of solvents on the UV-visible absorption spectrum of triazenes have not been fully investigated. The neutral molecules of 3,3-diisopropyl-1-phenyltriazene and 1-(4-chlorophenyl)-3-cyclopentyltriazene in acetonitrile, the UV-visible spectra corresponded respectively to HOMO → LUMO transitions with a large maximum absorption at 299.74 nm (4.1364 eV) and 299.57 nm (4.1387 eV) and the most intense oscillator strength (f = 0.6988) and (f = 0.7372). These results suggest that the electronic transitions of the compounds are highly influenced by the nature of the substituents on the triazene unit, as well as the solvent used in the experiment. The redox couple 0.92 and -0.44 V/Ag/AgCl is attributed to the phenyl group. Compound III showed an oxidation and reduction peak respectively -0.27 and -0.8 V/Ag/AgCl attributed to the phenyl molecule. The study concluded that all three compounds were electroactive and exhibited reversible characteristics with oxidizing/reducing couples. This study aims to contribute to research on the optical properties of triazenes compounds and the application of quantum chemical calculation methods for understanding their molecular structures. By investigating the solute-solvent interactions occurring in the solvation shell of the solutes, we aim to gain insights into the effects of solvents on the UV-visible absorption spectrum of triazenes. Our findings may have implications for the development of functionalized triazenes as potential electrochromic materials.

Rational design of Fe/Co-based diatomic catalysts for Li–S batteries by first-principles calculations

Fe/Co-based diatomic catalysts decorated on an N-doped graphene substrate are investigated by first-principles calculations to improve the electrochemical properties of Li–S batteries.Our results demonstrate that Fe CoN8@Gra not only possesses moderate adsorption energies towards Li2Snspecies,but also exhibits superior catalytic activity for both reduction and oxidation reactions of the sulfur cathode.Moreover,the metallic property of the diatomic catalysts can be well maintained after Li2Snadsorption,which could help the sulfur cathode to maintain high conductivity during the whole charge–discharge process.Given these exceptional properties,it is expected that Fe CoN8@Gra could be a promising diatomic catalyst for Li–S batteries and afford insights for further development of advanced Li–S batteries.

Enhancing effect of choline chloride-based deep eutectic solvents with polyols on the aqueous solubility of curcumin–insight from experiment and theoretical calculation

The development of green solvents for enhancing aqueous solubility of drug curcumin remains a challenge. This study explores the enhancing effect of deep eutectic solvents(DESs) on the aqueous solubility of curcumin(CUR) via experiment and theoretical calculation. Choline chloride-based DESs with polyols 1,2-propanediol(1,2-PDO), 1,3-propanediol, ethylene glycol, and glycerol as hydrogen bond donors were prepared and used as co-solvents. The CUR aqueous solubility increased with increasing the DESs content at temperature of 303.15-318.15 K, especially in aqueous ChCl/1,2-PDO(mole ratio 1:4) solutions. The positive apparent molar volume values and reduced density gradient analysis confirmed the existence of strong interactions between CUR and solvent. The van der Waals interactions and hydrogen bonding coexisted in DESs monomer retained the stability of DESs structure after introducing CUR. Moreover,the lower interaction energy of DESs…CUR system than that of the counterpart DESs further proved the strong interaction between CUR and DESs. The lowest interaction energy of ChCl/1,2-PDO…CUR system indicated that this system was the most stable and ChCl/1,2-PDO was promising for CUR dissolution.This work provides efficient solvents for utilizing curcumin, contributing to a deep insight into the interactions between DES and CUR at the molecular level, and the role of DESs on enhancing drugs solubility.

Temperature Field in Laser Line Scanning Thermography: Analytical Calculation and Experiment

The temperature field in laser line scanning thermography is investigated comprehensively in this work,including analytical calculation and experiment.Firstly,the principle of laser line scanning thermography is analyzed.On this basis,a physical laser line scanning model is proposed.Afterwards,based on Fourier transform(FT)and segregation variablemethod(SVM),the heat conduction differential equation in laser line scanning thermography is derived in detail.The temperature field of the composite-based coatings model with defects is simulated numerically.The results show that the laser line scanning thermography can effectively detect the defects in the model.The correctness of the analytical calculation is verified by comparing the surface temperature distribution obtained by analytical calculation and numerical simulation.Additionally,an experiment is carried out and the changeable surface temperature obtained by analytical calculation is compared with the experimental results.It shows that the error of maximum temperature obtained by analytical calculation and by experiment is 8%with high accuracy,which proves the correctness of analytical calculation and enriches the theoretical foundation of laser line scanning thermography.

Direct atomic-level insight into oxygen reduction reaction on size-dependent Pt-based electrocatalysts from density functional theory calculations

Developing novel oxygen reduction reaction(ORR)catalysts with high activity is urgent for proton exchange membrane fuel cells.Herein,we investigated a group of size-dependent Pt-based catalysts as promising ORR catalysts by density functional theory calculations,ranging from single-atom,nanocluster to bulk Pt catalysts.The results showed that the ORR overpotential of these Pt-based catalysts increased when its size enlarged to the nanoparticle scale or reduced to the single-atom scale,and the Pt_(38)cluster had the lowest ORR overpotential(0.46 V)compared with that of Pt_(111)(0.57 V)and single atom Pt(0.7 V).Moreover,we established a volcano curve relationship between the ORR overpotential and binding energy of O*(ΔE_(O*),confirming the intermediate species anchored on Pt38cluster with suitable binding energy located at top of volcano curve.The interaction between intermediate species and Pt-based catalysts were also investigated by the charge distribution and projected density of state and which further confirmed the results of volcano curve.

Initial micro-galvanic corrosion behavior between Mg_(2)Ca and α-Mg via quasi-in situ SEM approach and first-principles calculation

The initial micro-galvanic corrosion behavior of Mg-30wt%Ca alloy only containing Mg_(2)Ca andα-Mg was studied by immersion testing in a 0.9%Na Cl solution at 37°C.The quasi-in situ SEM and TEM results show that Mg_(2)Ca corroded easier thanα-Mg,indicating that Mg_(2)Ca acted as an anode.The work function(Φ)for Mg_(2)Ca calculated by first-principles is significantly lower compared to that forα-Mg.The Volta potential measured by a scanning Kelvin probe force microscope reveals that the Mg_(2)Ca had a relatively low Volta potential(ψ)value.The lowerΦandψvalues for Mg_(2)Ca indicate a lower electrochemical nobility,which is consistent with the experimental phenomenon.

Benchmarking calculations of excitation energies and transition properties with spectroscopic accuracy of highly charged ions used for the fusion plasma and astrophysical plasma

Atomic radiative data such as excitation energies, transition wavelengths, radiative rates, and level lifetimes with high precision are the essential parameters for the abundance analysis, simulation, and diagnostics in fusion and astrophysical plasmas. In this work, we mainly focus on reviewing our two projects performed in the past decade. One is about the ions with Z■30 that are generally of astrophysical interest, and the other one is about the highly charged krypton(Z = 36)and tungsten(Z = 74) ions that are relevant in research of magnetic confinement fusion. Two different and independent methods, namely, multiconfiguration Dirac–Hartree–Fock(MCDHF) and the relativistic many-body perturbation theory(RMBPT) are usually used in our studies. As a complement/extension to our previous works for highly charged tungsten ions with open M-shell and open N-shell, we also mainly focus on presenting and discussing our complete RMBPT and MCDHF calculations for the excitation energies, wavelengths, electric dipole(E1), magnetic dipole(M1), electric quadrupole(E2), and magnetic quadrupole(M2) transition properties, and level lifetimes for the lowest 148 levels belonging to the 3l3configurations in Al-like W61+. We also summarize the uncertainties of our systematical theoretical calculations, by cross-checking/validating our datasets from our RMBPT and MCDHF calculations, and by detailed comparisons with available accurate observations and other theoretical calculations. The data are openly available in Science Data Bank at https://doi.org/10.57760/sciencedb.10569.

Structural,electronic,and Li-ion mobility properties of garnet-type Li_(7)La_(3)Zr_(2)O_(12) surface:An insight from first-principles calculations

Garnet-type Li_(7)La_(3)Zr_(2)O_(12)(LLZO) is a promising solid-state electrolyte for Li-ion batteries,but Li-dendrite's formation greatly limits the applications.In this paper,we systematically investigate the stability,electronic properties,and Li-ion mobility of the LLZO surface by the ifrst-principles calculations.We consider the(110) and(001) slab structures with different terminations in the t-and c-LLZO.Our results indicate that both(110) and(001) surfaces prefer to form Li-rich termination due to their low surface energies for either t-or c-LLZO.Moreover,with the decrease of Li contents the stability of Li-rich surfaces is improved initially and degrades later.Unfortunately,the localized surface states at the Fermi level can induce the formation of metallic Li on the Li-rich surfaces.In comparison,Li/La-termination has a relatively low metallic Li formation tendency due to its rather low diffusion barrier.In fact,Li-ion can spontaneously migrate along path II(Li3→Li2) on the Li/La-T(001) surface.In contrast,it is more difficult for Li-ion diffusion on the Li-T(001) surface,which has a minimum diffusion barrier of 0.50 eV.Interestingly,the minimum diffusion barrier decreases to 0.34 eV when removing four Li-ions from the Li-T(001) surface.Thus,our study suggests that by varying Li contents,the stability and Li-ion diffusion barrier of LLZO surfaces can be altered favorably.These advantages can inhibit the formation of metallic Li on the LLZO surfaces.