Advanced Theory and Simulations最新文献_第2页

Mott Metal‐Insulator Transition in a Modified Periodic Anderson Model: Insights from Entanglement Entropy and Role of Short‐Range Spatial Correlations 修正周期Anderson模型中的Mott金属-绝缘体跃迁：来自纠缠熵的见解和短程空间相关性的作用

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-16 DOI: 10.1002/adts.202501224

Ankur Majumder, Sudeshna Sen

{"title":"Mott Metal‐Insulator Transition in a Modified Periodic Anderson Model: Insights from Entanglement Entropy and Role of Short‐Range Spatial Correlations","authors":"Ankur Majumder, Sudeshna Sen","doi":"10.1002/adts.202501224","DOIUrl":"https://doi.org/10.1002/adts.202501224","url":null,"abstract":"The Mott transition is a paradigmatic phenomenon where Coulomb interactions between electrons drive a metal‐insulator phase transition. It is extensively studied within the Hubbard model, where a quantum critical transition occurs at a finite temperature second‐order critical point. This work investigates the Mott transition in a modified periodic Anderson model that may be viewed as a three‐orbital lattice model including an interacting, localized orbital coupled to a delocalized conduction orbital via a second conduction orbital. Within the dynamical mean field theory, this model possesses a strictly zero temperature quantum critical point separating a Fermi liquid and a Mott insulating phase. By employing a simplified version of the dynamical mean field theory, namely, the two‐site or linearized dynamical mean field theory, an analytical estimate is provided for the critical parameter strengths at which the transition occurs at zero temperature. An analytical estimate of the single‐site von Neumann entanglement entropy is also provided. This measure can be used as a robust identifier for the phase transition. These calculations are extended to their cluster version to incorporate short‐range, spatial correlations and discuss their effects on the transition observed in this model.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"10 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145295834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Two‐Dimensional Antiferromagnetic Fe2As2 as an Anode Material for Rechargeable Li‐Ion Batteries: A DFT Study 二维反铁磁Fe2As2作为可充电锂离子电池的负极材料：DFT研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-16 DOI: 10.1002/adts.202501068

Pritam Samanta, Ajay Kumar, Prakash Parida

{"title":"Two‐Dimensional Antiferromagnetic Fe2As2 as an Anode Material for Rechargeable Li‐Ion Batteries: A DFT Study","authors":"Pritam Samanta, Ajay Kumar, Prakash Parida","doi":"10.1002/adts.202501068","DOIUrl":"https://doi.org/10.1002/adts.202501068","url":null,"abstract":"Using density functional theory, the anodic performance of the antiferromagnetic Fe2As2 monolayer for lithium‐ion batteries (LIBs) is investigated. This two‐Dimensional (2D) material demonstrates robust dynamical and thermodynamic stability, along with excellent electrode performance. It exhibits inherent metallic properties that contribute to good electrical conductivity, evidenced by a low activation energy barrier of 0.32 eV and a diffusion coefficient of 1.804 cm2 s−1, facilitating a rapid charging and discharging rate. Relative formation energy is determined to plot the convex hull for the OCV calculation. The calculated OCV is reasonable for use as an anode material for a Li‐ion battery. Additionally, the theoretical storage capacity reaches up to 819.79 mAh g−1 indicating that it is a safe and sustainable option for a negative electrode application. The small volume expansion for optimal lithium adsorption further supports its suitability as an anode material. Overall, these impressive findings suggest that the Fe2As2 monolayer could serve as a good anode material for LIBs.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"13 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145295297","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT Insights into the C2N Monolayers and Transition Metal Decorating C2N for Hg0 Removal DFT对C2N单层和过渡金属修饰C2N去除Hg0的研究

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-15 DOI: 10.1002/adts.202501012

Mahnaz Mohammadi

{"title":"DFT Insights into the C2N Monolayers and Transition Metal Decorating C2N for Hg0 Removal","authors":"Mahnaz Mohammadi","doi":"10.1002/adts.202501012","DOIUrl":"https://doi.org/10.1002/adts.202501012","url":null,"abstract":"Mercury is a dangerous heavy metal for the environment and human health. In this study, density functional theory (DFT) is employed to investigate the effect of the transition metals (TM) decoration on the C2N for Hg0 removal applications. These findings indicate that the adsorption energy of Hg0 on the C2N surface is low (−0.16 eV), however, the Mn, Fe, and Co atoms decoration on the C2N monolayer can enhance the adsorption energy. Specifically, the Fe@C2N exhibits the highest Hg0 adsorption energy. The work function of the C2N monolayer increases after the adsorption of the Hg0 and TM, due to the surface charge density redistribution. The impact of the Hg0 coverage and the number of the Fe atoms on the adsorption energy is also studied. The optimal number of the Hg0 atoms adsorbed on the Fe@C2N is two, while the Fe3 cluster decorated on the C2N monolayer can accommodate three Hg atoms. The presence of the CO molecule cannot affect Hg0 adsorption on the Fe@C2N, but the presence of the H2O molecule causes the surface to bend. This study can provide insight into the application of the C2N monolayer for Hg0 removal and provides a deep understanding of the adsorption process.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"14 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145295837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Neural Network‐Based Sensitivity Analysis of EMHD Carreau‐Gold Bionanomaterial Flow under Radiative‐Reactive Conditions 基于神经网络的辐射反应条件下EMHD金-金生物异常材料流动敏感性分析

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-15 DOI: 10.1002/adts.202501379

Sujesh Areekara, Alphonsa Mathew, Alappat Sunny Sabu, Kallur Venkat Nagaraja, Preethi Kuttipulackal, Ganesh R. Naik

{"title":"Neural Network‐Based Sensitivity Analysis of EMHD Carreau‐Gold Bionanomaterial Flow under Radiative‐Reactive Conditions","authors":"Sujesh Areekara, Alphonsa Mathew, Alappat Sunny Sabu, Kallur Venkat Nagaraja, Preethi Kuttipulackal, Ganesh R. Naik","doi":"10.1002/adts.202501379","DOIUrl":"https://doi.org/10.1002/adts.202501379","url":null,"abstract":"Cardiovascular diseases and cancer remain critical threats to human health. The present study elucidates the biomedical application of Carreau bionanomaterial flow over a stretching cylinder, considering gold nanoparticles and external electro‐magnetic fields that align with sustainable development goal (SDG) “Good Health and Well‐Being”. The shear‐thinning nature of the Carreau bionanomaterial has been considered for its similarity with human blood. The governing equations, derived from conservation principles and a modified Buongiorno framework, accounting for radiation, higher‐order chemical reaction, convective heating, nonuniform heat source, and second‐order slip, are transmuted through similarity transformations to a coupled nonlinear set of ordinary differential equations. These equations are solved numerically using MATLAB's bvp5c solver and validated against limiting cases. Results indicate that stronger magnetic fields and weaker electric fields retard flow, facilitating improved blood‐flow regulation, and targeted drug delivery. Neural network‐driven sensitivity analysis and a multiple linear regression model, based on the modified Garson algorithm, highlight the relative significance of pertinent factors on the heat transfer rate. The results reveal that the Biot number and volume fraction of gold nanoparticles exhibit the strongest positive and negative associations, respectively.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"2 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145295298","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Ultrahigh‐Performance Broadband Photodetection in NiTeSe–WS2 Heterostructures: A Synergistic Integration of Dirac Semimetals and 2D TMDs NiTeSe-WS2异质结构的超高性能宽带光探测：Dirac半金属和二维tmd的协同集成

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-15 DOI: 10.1002/adts.202500889

Aditya Kushwaha, Shalini Vardhan, Ritu Raj Singh, Neeraj Goel

{"title":"Ultrahigh‐Performance Broadband Photodetection in NiTeSe–WS2 Heterostructures: A Synergistic Integration of Dirac Semimetals and 2D TMDs","authors":"Aditya Kushwaha, Shalini Vardhan, Ritu Raj Singh, Neeraj Goel","doi":"10.1002/adts.202500889","DOIUrl":"https://doi.org/10.1002/adts.202500889","url":null,"abstract":"2D transition metal dichalcogenides (2D TMDs) like WS2 have shown immense potential for optoelectronic applications but face inherent limitations in spectral range, carrier mobility, and recombination losses. To overcome these challenges, a novel heterostructure combining WS2 with the semimetal NiTeSe is proposed, leveraging its ultrahigh carrier mobility and near‐zero bandgap for enhanced photodetection. Through first‐principles density functional theory (DFT) calculations and COMSOL Multiphysics simulations, the electronic and optical properties of the NiTeSe–WS2 heterostructure are systematically investigated. The hybrid system has a Schottky barrier at the interface and a smaller bandgap (0.689 eV in NiTeSe–WS2 compared to 1.809 eV in pure WS2). This helps separate charges more efficiently and absorb a wider range of light. Optical analyses reveal exceptional performance, including a 48% higher absorption coefficient (2.21 × 10⁵ cm−1) and 53% enhanced optical conductivity (3.91 Ω−1 cm−1) compared to pristine WS2. Device simulations reveal outstanding photoresponse performance, with a peak responsivity of 4.3 × 104 A W−1 and an external quantum efficiency of 1.06 × 105%, representing a significant enhancement compared to pristine WS2. These results establish the NiTeSe–WS2 heterostructure as a transformative platform for next‐generation photodetectors, offering unprecedented sensitivity, spectral versatility, and speed for applications in communication, imaging, and sensing technologies.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"199 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145295268","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

DFT‐D3 for Solid‐State Materials: A Data‐Driven Perspective on Accuracy 固态材料的DFT - D3：数据驱动的精度视角

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-14 DOI: 10.1002/adts.202501072

Partha Pratim Paul, Vikas Singh Thakur, Swastika Banerjee

{"title":"DFT‐D3 for Solid‐State Materials: A Data‐Driven Perspective on Accuracy","authors":"Partha Pratim Paul, Vikas Singh Thakur, Swastika Banerjee","doi":"10.1002/adts.202501072","DOIUrl":"https://doi.org/10.1002/adts.202501072","url":null,"abstract":"Dispersion interactions are essential for accurate modeling of materials, yet standard Density Functional Theory (DFT) lacks explicit treatment. Grimme's DFT‐D3 method adds empirical dispersion corrections and performs well for molecular systems, but its reliability in solids remains uncertain. Here, DFT‐D3, including zero‐damping and Becke–Johnson variants, is systematically assessed across more than 2,000 lithium‐, potassium‐, magnesium‐, zinc‐, copper‐, and manganese‐based solid‐state binary compounds using a homegrown automated workflow integrating VASP, pymatgen, and a custom D3 interface. It is found that D3 often introduces artificial secondary minima in potential energy surfaces, particularly in metallic and densely packed solids, leading to unphysical stabilization and significant energy errors. The successor scheme D3S is also examined, and although it reduces dispersion errors relative to D3, it still produces artificial stabilization in ionic and metallic systems, indicating that its molecular‐level improvements do not fully extend to solids. Comparisons with many‐body dispersion (MBD@rsSCS) calculations show that these artifacts arise from abrupt coordination‐number‐dependent variations in the coefficients. Since the errors lack consistent correlation with structural or chemical descriptors, they remain difficult to predict. Overall, DFT‐D3 is reliable for covalent frameworks and low‐metal‐content intercalation systems but requires caution in dense, metal‐rich materials to avoid misleading overbinding.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"154 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282851","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Consecutive Planar and Spherical Aromatic Arrays. Shielding Cone Behavior in Multiple Planar‐Spherical Aromatics from Phenyl and Carboranes Motifs 连续平面和球形芳香阵列。苯基和碳硼烷基多平面-球形芳烃的屏蔽锥行为

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-14 DOI: 10.1002/adts.202501293

Peter L. Rodríguez‐Kessler, Alvaro Muñoz‐Castro

{"title":"Consecutive Planar and Spherical Aromatic Arrays. Shielding Cone Behavior in Multiple Planar‐Spherical Aromatics from Phenyl and Carboranes Motifs","authors":"Peter L. Rodríguez‐Kessler, Alvaro Muñoz‐Castro","doi":"10.1002/adts.202501293","DOIUrl":"https://doi.org/10.1002/adts.202501293","url":null,"abstract":"The design and rational formation of extended molecular materials require a delicate selection of stable and persistent building blocks, favoring further controlled modification of the overall properties. In this report, the behavior involving five consecutive aromatic building units alternating both planar (2D) and spherical (3D) motifs obtained in 1,4‐bis‐(2′‐phenyl‐ortho‐carboran‐1′‐yl)‐benzene (1) and its fluorinated counterpart with a 2,3,5,6‐tetrafluoro (2) 1,4‐bridge is accounted for. These results expose the orientation‐dependent character of the aromatic 2D units, enabling a shielding cone under a perpendicular external field, contrasting to the aromatic 3D units, which is enabled from different orientations, leading to an enhancement of the shielding effect at common regions. Upon reduction to −2 and −4 charged species, the phenyl rings are shifted from a conjugated to a quinoidal character, decreasing the aromaticity at such fragments selectively. Interestingly, from neutral to charged species, the carborane cages (B10C2) evolve from 2n + 2 to 2n + 3 skeletal electrons, leading to marked elongation of the C─C bonds, retaining spherical aromatic properties. Hence, the alternate connection of planar and spherical aromatic units favors envisaging further cluster‐phenyl‐based extended networks, where aromatic units retain a well‐defined structure that can be modified reversibly by electrochemical methods.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"40 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

A Fractional-Order Mathematical Model for Obesity Dynamics: Analysis Via Hermite Wavelets and Comparative Numerical Methods 肥胖症动力学的分数阶数学模型：基于Hermite小波和比较数值方法的分析

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-14 DOI: 10.1002/adts.202501055

Jasinth Sylvia, Surath Ghosh

{"title":"A Fractional-Order Mathematical Model for Obesity Dynamics: Analysis Via Hermite Wavelets and Comparative Numerical Methods","authors":"Jasinth Sylvia, Surath Ghosh","doi":"10.1002/adts.202501055","DOIUrl":"https://doi.org/10.1002/adts.202501055","url":null,"abstract":"The dynamics of obesity are addressed in this study by formulating a fractional-order non-linear system that models the time-dependent behavior of three population groups: never obese, obese, and exobese people. Obesity has become one of the most significant global public health challenges, with its prevalence increasing steadily across all age groups due to factors such as lifestyle changes, urbanization, and dietary patterns. In this work, real-world data from Brunei Darussalam, covering the years 1990 to 2022, are incorporated to study obesity dynamics more realistically. In this article, the Hermite wavelet technique is employed as a numerical technique to solve the proposed system and analyze the time-dependent behavior of each group. To evaluate the accuracy of the Hermite wavelet method, its solutions are compared with the Runge-Kutta technique, a traditional fourth-order approach. The Adams-Bashforth-Moulton technique is compared with RK-4 to assess accuracy through absolute error analysis. Sensitivity analysis is also performed to investigate the influence of key model parameters on the system's behavior. Graphical and 3D visualizations illustrate the evolution of the population groups over time. Furthermore, a comprehensive theoretical framework is provided, including convergence, and verifying that the solution exists, is unique, and remains bounded.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"159 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145288901","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Structural Evolution and AC Conductivity of Ag+ Doped Chalcogenide System: Explanation Using DFT Ag+掺杂硫族化物体系的结构演化和交流电导率：用DFT解释

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-14 DOI: 10.1002/adts.202501031

Anil Chamuah, Koyel Bhattacharya, Swarupa Ojha, Chandan Kumar Ghosh, Jiban Ghosh, Tanmoy Chakraborty, Prabhat Ranjan, Sanjib Bhattacharya

{"title":"Structural Evolution and AC Conductivity of Ag+ Doped Chalcogenide System: Explanation Using DFT","authors":"Anil Chamuah, Koyel Bhattacharya, Swarupa Ojha, Chandan Kumar Ghosh, Jiban Ghosh, Tanmoy Chakraborty, Prabhat Ranjan, Sanjib Bhattacharya","doi":"10.1002/adts.202501031","DOIUrl":"https://doi.org/10.1002/adts.202501031","url":null,"abstract":"The system of chalcogenides, represented as (Ag2S)x − (0.2 Zn − 0.3Te − 0.5Se)1‐x for x values of 0.0, 0.1, and 0.3, has been developed. As the content of Ag2S in the system increases, there is a corresponding change in the size of various nanocrystallites, including Ag2S, Te, and Se. Additionally, the formation of new phases resulting from their combinations has become evident. This behavior may lead to potential structural modifications in the studied system. The dynamic nature of conductivity suggests that the origin of the Meyer‐Neldel energy (MNE) arises from polaron hopping through various traps due to multi‐phonon excitations. A modified version of the Correlated Barrier Hopping (CBH) model has been identified to predict the conduction paths of polarons (charge carriers) in pairs, facilitated by current transfer among localized sites at the Fermi level. A larger HOMO‐LUMO gap is likely to provide a greater resistance path for polaron conduction, which is supported by density functional theory (DFT) studies. A schematic conduction model has been proposed to explain the nature of electrical conductivity in the current system. The rate of crystallization and nucleation may depend on the difference between glass transition temperature (Tg) and crystallization temperatures (TCM), which are estimated from differential scanning calorimetric study.","PeriodicalId":7219,"journal":{"name":"Advanced Theory and Simulations","volume":"2 1","pages":""},"PeriodicalIF":3.3,"publicationDate":"2025-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145282887","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

The Topological Nature of RV − RI Phase Transition in N‐Paraffins N -石蜡中RV - RI相变的拓扑性质

IF 3.3 4区工程技术

Advanced Theory and Simulations Pub Date : 2025-10-14 DOI: 10.1002/adts.202500995

Soumya Kanti Ganguly, Sumanta Mukherjee, Prabir K. Mukherjee

引用次数: 0