Article
Physics, Condensed Matter
Yuan Fang, Mao Wu, Shi-nan Ci, Qing Liu, Xin-peng Zhao, Ping Qian, Xuan-hui Qu
Summary: The adhesion and wettability of Cu(111)/TiC(111) and Cu(111)/WC(0001) interface system were comparatively studied using first-principles simulations. It was found that the C terminal, due to its high surface energy, was more active than the metal (Ti, W) terminal in both TiC(111) and WC(111), thereby forming a more preferred interface with Cu. The strong Cu-C bonding at the C terminal interface led to a higher Wsep compared to the metal terminal interface. Additionally, the W-C covalent bond weakened the Cu-C electronic interaction at the Cu/WC interface, resulting in a lower Wsep for Cu(111)/WC(0001) compared to Cu(111)/TiC(111).
PHYSICA B-CONDENSED MATTER
(2022)
Article
Chemistry, Multidisciplinary
E. E. Hernandez-Vazquez, S. Lopez-Moreno, F. Munoz, J. L. Ricardo-Chavez, J. L. Moran-Lopez
Summary: Theoretical study on the adsorption of Mn trimer on Au(111) and Cu(111) surfaces was conducted. The lowest energy configuration for the trimer on both metals was found to be the AF(Delta) configuration, forming an isosceles triangle.
Article
Chemistry, Physical
Takahiro Murono, Kenta Hongo, Kousuke Nakano, Ryo Maezono
Summary: This study proposes a simple ab initio based estimation scheme for predicting water contact angle on a metallic surface. By considering an ensemble of isolated water oligomers with different molecular coverage and a periodic-honeycomb array structure model, a statistical model was established to predict the contact angle on a Cu(111) surface. Experimental results show that the interpolated value falls within the deviation of the experimental angles, and the Boltzmann-average of the isolated clusters agrees well with the interpolated one.
SURFACES AND INTERFACES
(2022)
Article
Chemistry, Multidisciplinary
Jianmei Huang, Qiang Wang, Pengfei Liu, Guang-hui Chen, Yanhui Yang
Summary: The study demonstrated that the interaction strength and interface distance of Gr/h-BN/metal can be tuned by regulating the chemical composition of the surface alloy. The absorption behavior of graphene on h-BN/Cu(111)-Ni and h-BN/Ni(111)-Cu interfaces varied significantly with different Ni/Cu atomic percentages.
Article
Materials Science, Multidisciplinary
Min Li, Qing Hou, Jiechao Cui, Mingjie Qiu, Ailin Yang, Mingjin Zhou
Summary: Helium atoms are easily trapped at the copper/tungsten interface, forming larger helium bubbles and increasing helium concentration.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Xingzhi Pang, Xiyu Yang, Jianbing Yang, Yanjun Zhao, Mingjun Pang
Summary: The interface structure, interfacial stability, and wettability of ZrC(111)/ diamond(111) interfaces were systematically investigated using first-principles calculations. It was found that the C-termination ZrC(111) surface occupying the bridge of diamond (111) surface is the most stable and favorable structure among six different models, based on calculated results of adhesion work and interface energy.
DIAMOND AND RELATED MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Minghui Zhang, Li-Yin Gao, Jun-Jie Li, Rong Sun, Zhi-Quan Liu
Summary: The study achieved Cu-Cu direct bonding at room temperature by using highly (111) oriented copper with a nanotwin structure. The Cu-Cu joints were analyzed using SEM, EBSD, and TEM, and perfect bonding was confirmed by HRTEM and EELS. The (111) nt-Cu demonstrated excellent resistance to oxidation and fast Cu(111) surface diffusivity, enabling high-performance bonding at room temperature.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Physical
Tian-Tian Xiao, Ru-Yi Li, Gui-Chang Wang
Summary: The role of stabilized Cu+ active sites in propylene epoxidation on Ti2CuO6/Cu(1 1 1) and Cu2O (1 1 1) surfaces was investigated using systematic kinetic Monte Carlo (kMC) studies. The simulation showed that Ti2CuO6/Cu(1 1 1) exhibited better selectivity and activity than Cu2O(1 1 1) due to its active open-shell electronic structure. Understanding the factors influencing the catalytic performance can aid in the design of efficient propylene epoxidation catalysts.
APPLIED SURFACE SCIENCE
(2022)
Article
Psychology, Mathematical
Don van den Bergh, Merlise A. Clyde, Akash R. Komarlu Narendra Gupta, Tim de Jong, Quentin F. Gronau, Maarten Marsman, Alexander Ly, Eric-Jan Wagenmakers
Summary: Linear regression analysis commonly involves two stages: defining the best model and using regression coefficients for prediction and evaluation; traditional inference methods often ignore model uncertainty, leading to overconfident parameter estimates. Model averaging is a technique that overcomes these drawbacks by weighting the contribution of each model for inference.
BEHAVIOR RESEARCH METHODS
(2021)
Article
Chemistry, Physical
Song Zhang, Jinrong Hu, Tianyu Zhu, Jian Peng, Rong Tu, Chuanbin Wang, Lianmeng Zhang
Summary: In this study, the chemical vapor deposition of 2D NbC on the Cu(1 1 1) substrate was investigated using first-principles calculations. The nucleation sites of Nb, C atoms, and NbCy (y = 1, 2, 3) clusters on the Cu(1 1 1) surface were determined, as well as the dominant precursor during the initial growth of NbC. The growth kinetics and epitaxial growth mechanism of a 2D NbC(1 1 1) single crystal on Cu(1 1 1) were elucidated.
APPLIED SURFACE SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Yongsheng Zhao, Fengyun Yan, Yi An
Summary: The formation and properties of interfaces in composite materials are crucial for their preparation. This study investigated the adsorption behavior of copper atoms on the (111) surface of H-terminated diamond using first-principles calculations. The results showed that copper adsorption was not sensitive to the diamond surface and the interface formed was a metastable structure.
Article
Materials Science, Multidisciplinary
Xingzhi Pang, Jianbing Yang, Anmin Li, Mingjun Pang, Yue Xiao, Hang Nong, Haiqinq Qin, Chengyu Liu
Summary: This study investigated the atomic structures and electronic properties of NbC(111)/Cu (111) interfaces using first-principles calculations. Eight possible interface models were studied, and the most stable configuration was identified as the C-hcp-Cu interfacial structure. Electronic structure analysis revealed that the major interfacial bonds were Cu-Nb covalent bond and Cu-C covalent bond at the Nb-terminal and C-terminal interfaces, respectively.
MATERIALS TODAY COMMUNICATIONS
(2023)
Review
Plant Sciences
Fredrick Munyao Mutie, Yuvenalis Morara Mbuni, Peninah Cheptoo Rono, Elijah Mbandi Mkala, John Mulinge Nzei, Methee Phumthum, Guang-Wan Hu, Qing-Feng Wang
Summary: This study evaluates the prioritized orders and families for medicine and food in Kenya using statistical models. The results show significant outliers in both medicinal and food taxa. This study provides important data for global comparisons.
Article
Chemistry, Physical
Qingfei Liu, Yangsheng Li, Xinfei Zhao, Bowen Zhu, Zhiyu Yi, Fan Yang, Xinhe Bao
Summary: In this study, the surface structures and dynamic changes of well-defined FeO nanostructures on Cu(111) during redox treatments were investigated using scanning tunneling microscopy (STM) and X-ray photoelectron spectroscopy (XPS). The FeO nanostructures exhibited various orientations on Cu(111) and contained multilayer FeOx, dislocation, and defect lines. Oxidation of the FeO/Cu(111) surface in O2 resulted in the formation of Cu2O1+x stripe phase and FeOx nanoparticles. This research provides important insights into the understanding of the FeO-Cu interface.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Physics, Fluids & Plasmas
Jacob A. Zavatone-Veth, William L. Tong, Cengiz Pehlevan
Summary: Understanding the impact of feature learning on generalization is a key goal in deep learning theory. This study investigates the effect of representation learning ability on the generalization performance of deep Bayesian linear neural networks. The findings reveal the existence of double-descent behavior in different models, with random feature models achieving optimal generalization performance at specific widths.
Article
Chemistry, Physical
Andreas Jeindl, Lukas Hormann, Oliver T. Hofmann
Summary: This study investigates the impact of surface polymorphs on the interface work functions for various organic/metal interfaces. Through theoretical structure searches and predictions, it is shown that kinetic trapping and reorientation of molecules can lead to significant changes in work function.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Fabio Calcinelli, Andreas Jeindl, Lukas Hoermann, Simiam Ghan, Harald Oberhofer, Oliver T. Hofmann
Summary: The structure and chemical composition of organic thin films are crucial for their properties on inorganic substrates. The substrate can significantly affect the polymorphism of the films. By studying the influence of two different substrates, Ag(111) and graphene, on para-benzoquinone, this work sheds light on the role of the substrate. First-principles calculations and machine learning are used to identify the energetically favorable structures on both substrates and investigate their electronic properties. The switch in stability between the two substrates is explained by the different charge transfer effects.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Lukas Hoermann, Andreas Jeindl, Oliver T. Hofmann
Summary: This study presents a benchmark test of various van der Waals (vdW) correction methods combined with exchange correlation functionals on the reproducibility of the potential energy surface of perylenetetracarboxylic dianhydride on Ag(111). The recently developed MBD-NL vdW correction coupled with the PBE functional shows similar performance to established approaches, notably yielding very similar results to PBE + MBD.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Bernhard Ramsauer, Grant J. Simpson, Johannes J. Cartus, Andreas Jeindl, Victor Garcia-Lopez, James M. Tour, Leonhard Grill, Oliver T. Hofmann
Summary: We demonstrate a reinforcement learning algorithm that can control a single dipolar molecule in the electric field of a scanning tunneling microscope. After 2250 iterations of training, the algorithm successfully manipulates the molecule to specific positions and provides insights into the molecular movement and orientation.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Lukas Hoermann, Johannes J. Cartus, Oliver T. Hofmann
Summary: Friction is a significant source of energy loss in mechanical devices, which can be minimized through superlubricity. The study of incommensurate interface structures is crucial for achieving superlubricity, but current calculations face limitations. By utilizing a machine-learned method, we are able to accurately calculate the energy and forces of large-scale atomic structures, enabling us to quantify the breakdown of superlubricity in incommensurate structures and derive design principles.
Article
Chemistry, Multidisciplinary
Johannes J. Cartus, Andreas Jeindl, Anna Werkovits, Lukas Hoermann, Oliver T. Hofmann
Summary: Organic/inorganic interfaces exhibit different polymorphs with diverse properties, and their formation is influenced by environmental parameters. Electric fields can be used to make certain structures more accessible, as demonstrated by the example of TCNE on Cu(111). By combining first-principles calculations, machine-learning based structure search, and ab initio thermodynamics, it is shown that electric fields can shift the temperature of the phase transition between different polymorphs.
NANOSCALE ADVANCES
(2023)
Article
Computer Science, Interdisciplinary Applications
Michael Scherbela, Rafael Reisenhofer, Leon Gerard, Philipp Marquetand, Philipp Grohs
Summary: The Schrodinger equation describes the quantum-mechanical behavior of particles, crucial for discovering new materials. Traditional methods struggle with multiple geometries, but weight-sharing among neural network models can substantially accelerate optimization processes.
NATURE COMPUTATIONAL SCIENCE
(2022)
Article
Chemistry, Multidisciplinary
Lukas Hormann, Andreas Jeindl, Oliver T. Hofmann
Summary: Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. A study found that a change in interface structure can introduce a shift in function. Researchers achieved this by using tetrachloropyrazine on Pt(111), which created switchable interface structures with significantly different adsorption geometries. These structures facilitated different work function changes and coherent fractions, making them ideal for reading out the interface state. The possibility of reversible switching between different classes of structures was demonstrated, creating a dynamic interface for potential applications in organic electronics.
Article
Computer Science, Interdisciplinary Applications
Usman Riaz, E. Seegyoung Seol, Robert Hager, Mark S. Shephard
Summary: The accurate representation and effective discretization of a problem domain into a mesh are crucial for achieving high-quality simulation results and computational efficiency. This work presents recent developments in extending an automated tokamak modeling and meshing infrastructure to better support the near flux field following meshing requirements of the XGC Gyro-kinetic Code.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Zhenglu Li, Gabriel Antonius, Yang-Hao Chan, Steven G. Louie
Summary: This article presents a workflow for practical calculations of electron-phonon coupling and includes the effect of many-electron correlations using GW perturbation theory. The workflow combines different software packages to enable accurate calculations at the level of quasiparticle band structures.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Akihiro Koide, Sara Rabouli, Pierre Le Meur, Sylvain Tricot, Philippe Schieffer, Didier Sebilleau, Calogero R. Natoli
Summary: We present the MsSpec Atomic Scattering Amplitude Package (MASAP), which includes a computation program and a graphical interface for generating atomic scattering amplitude (ASA). The study investigates the applicability of plane wave (PW) and curved spherical wave (SW) scattering in describing electron propagation. The results show that the imaginary part of the optical potential enhances the elastic scattering in the forward direction but causes damping effects in other directions.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
A. Bagci, Gustavo A. Aucar
Summary: The electron repulsion integrals over Slater-type orbitals with non-integer principal quantum numbers are investigated in this study. These integrals are important in calculations of many-electron systems. New relationships free from hyper-geometric functions are derived to simplify the calculations. With the use of auxiliary functions and straightforward recurrence relationships, these integrals can be efficiently computed, providing initial conditions for the evaluation of expectation values and potentials.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Andrzej Daniluk
Summary: RHEED_DIFF_2D is an open-source software for qualitative numerical simulations of RHEED oscillation intensity changes with layer deposition, used for interpreting heteroepitaxial structures under different scattering crystal potential models.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Niklas Kuehl, Hendrik Fischer, Michael Hinze, Thomas Rung
Summary: The article presents a strategy and algorithm for simulation-accompanying, incremental Singular Value Decomposition (SVD) for time-evolving, spatially parallel discrete data sets. The proposed method improves computational efficiency by introducing a bunch matrix, resulting in higher accuracy and practical applicability.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Jose M. Rodriguez-Borbon, Xian Wang, Adrian P. Dieguez, Khaled Z. Ibrahim, Bryan M. Wong
Summary: This paper presents an open-source software package called TRAVOLTA for massively parallelized quantum optimal control calculations on GPUs. The TRAVOLTA package is an improvement on the previous NIC-CAGE algorithm and incorporates algorithmic improvements for faster convergence. Three different variants of GPU parallelization are examined to evaluate their performance in constructing optimal control fields in various quantum systems. The benchmarks show that the GPU-enhanced TRAVOLTA code produces the same results as previous CPU-based algorithms but with a speedup of more than ten times. The GPU enhancements and algorithmic improvements allow large quantum optimal control calculations to be efficiently executed on modern multi-core computational hardware.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Weijie Hua
Summary: This work introduces a program called MCNOX for computing and analyzing ultrafast nonlinear X-ray spectra. It is designed for cutting-edge applications in photochemistry/photophysics enabled by X-ray free-electron lasers and high harmonic generation light sources. The program can calculate steady-state X-ray absorption spectroscopy and three types of ultrafast nonlinear X-ray spectra, and it is capable of identifying major electronic transitions and providing physical and chemical insights from complex signals.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Leandro Benatto, Omar Mesquita, Lucimara S. Roman, Rodrigo B. Capaz, Graziani Candiotto, Marlus Koehler
Summary: Photoluminescence Quenching Simulator (PLQ-Sim) is a user-friendly software for studying the dynamics of photoexcited states at the interface between organic semiconductors. It provides important information on organic photovoltaic and photothermal devices and calculates transfer rates and quenching efficiency.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Dongming Li, James Kestyn, Eric Polizzi
Summary: This study introduces a practical and efficient approach to calculate the all-electron full potential band structure in real space using a finite element basis. Instead of the k-space method, this method solves the Kohn-Sham equation self-consistently within a larger finite system enclosing the unit-cell. Non-self-consistent calculations are then performed in the Brillouin zone to obtain the band structure results, which are found to be in excellent agreement with the pseudopotential k-space method. Furthermore, the study successfully observes the band bending of core electrons.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
R. Kleiber, M. Borchardt, R. Hatzky, A. Koenies, H. Leyh, A. Mishchenko, J. Riemann, C. Slaby, J. M. Garcia-Regana, E. Sanchez, M. Cole
Summary: This paper describes the current state of the EUTERPE code, focusing on the implemented models and their numerical implementation. The code is capable of solving the multi-species electromagnetic gyrokinetic equations in a three-dimensional domain. It utilizes noise reduction techniques and grid resolution transformation for efficient computation. Additionally, various hybrid models are implemented for comparison and the study of plasma-particle interactions. The code is parallelized for high scalability on multiple CPUs.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Pengliang Yang
Summary: This paper presents an open source software called SMIwiz, which combines seismic modelling, reverse time migration, and full waveform inversion into a unified computer implementation. SMIwiz supports both 2D and 3D simulations and provides various computational recipes for efficient calculation. Its independent processing and batchwise job scheduling ensure scalability, and its viability is demonstrated through applications on benchmark models.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Christian Tantardini, Miroslav Ilias, Matteo Giantomassi, Alexander G. Kvashnin, Valeria Pershina, Xavier Gonze
Summary: Material discovery has been an active research field, and this study focuses on developing pseudopotentials for actinides and super-heavy elements. These pseudopotentials are crucial for accurate first-principles calculations and simulations.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
S. Blanes, F. Casas, C. Gonzalez, M. Thalhammer
Summary: This paper explores the extension of modified potential operator splitting methods to specific classes of nonlinear evolution equations. Numerical experiments confirm the advantages of the proposed fourth-order modified operator splitting method over traditional splitting methods in dealing with Gross-Pitaevskii systems.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
Article
Computer Science, Interdisciplinary Applications
Siegfried Kaidisch, Thomas U. Hilger, Andreas Krassnigg, Wolfgang Lucha
Summary: Motivated by a use case in theoretical hadron physics, this paper revisits an application of a pole-sum fit to dressing functions of a confined quark propagator. Specifically, it investigates approaches to determine the number and positions of singularities closest to the origin for a function known numerically on a specific grid on the positive real axis. Comparing the efficiency of standard techniques to a pure artificial-neural-network approach and a combination of both, it finds that the combined approach is more efficient. This approach can be applied to similar situations where the positions of poles need to be estimated quickly and reliably from real-axis information alone.
COMPUTER PHYSICS COMMUNICATIONS
(2024)
