Article
Quantum Science & Technology
Jacob Taylor, Sumit Goswami, Valentin Walther, Michael Spanner, Christoph Simon, Khabat Heshami
Summary: This study demonstrates the feasibility of using a mesoscopic array of excitons to simulate quantum many-body dynamics by studying the Rydberg excitation dynamics. We show that the Z(2)-ordered phase can be reached by optimizing the physical parameters available, such as those for cuprous oxide (Cu2O), in terms of driving laser parameters. An application example of using this proposed system to solve the maximum independent set problem based on the Rydberg blockade effect is also studied.
QUANTUM SCIENCE AND TECHNOLOGY
(2022)
Article
Computer Science, Interdisciplinary Applications
Yoshiaki Kawase, Keisuke Fujii
Summary: Simulating quantum many-body dynamics is important for fundamental understanding of physics and practical applications in quantum information processing. A technique to accelerate simulation of quantum dynamics via simultaneous diagonalization of mutually commuting Pauli groups is proposed, which can reduce measurement overheads in quantum algorithms and provide significant acceleration.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Computer Science, Hardware & Architecture
Shin Morishima
Summary: In blockchain, approved transactions cannot be modified, which highlights the importance of rapid anomaly detection for illegal transactions. This paper proposes a subgraph-based anomaly detection method that is 11.1x faster than existing GPU-based methods without sacrificing accuracy.
COMPUTERS & ELECTRICAL ENGINEERING
(2021)
Article
Automation & Control Systems
Jingfan Sun, Suman Debnath, Maryam Saeedifard, Phani R. Marthi
Summary: This article proposes a cost-effective high-performance real-time EMT simulation platform for large-scale cross-continental MTdc grids based on graphics processing unit (GPU), which can capture fast dynamic transients from both ac and dc networks in real time. The platform provides a complete simulation solution for high-bandwidth controller design and protection studies, outperforming existing simulators in terms of scalability and price-performance ratio.
IEEE TRANSACTIONS ON INDUSTRIAL ELECTRONICS
(2021)
Article
Chemistry, Multidisciplinary
David Abella, Giancarlo Franzese, Javier Hernandez-Rojas
Summary: Many-body interactions in water are important and difficult to treat in atomistic models. Polarizable models explicitly include these interactions but are computationally expensive. We evaluated the relevance of different coordination shells in these interactions and found that including the first coordination shell approximates the global energy minimum within 5%. This result holds for three different polarizable models, suggesting a strategy for developing reliable and computationally efficient many-body potentials for water.
Article
Chemistry, Physical
Sandip Aryal, Joseph Frimpong, Zhen-Fei Liu
Summary: Quantum dot (QD) assemblies are nanostructures formed by aggregates of QDs, which exhibit improved charge and energy transfer efficiencies compared to isolated QDs. Our study systematically compares the electronic and optical properties of two types of CdS QD assemblies and highlights the impact of assembly dimensionality on these properties. We also reveal the crucial role of covalent bonds in exciton localization, distinguishing QD gels from QD nanocrystals.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Multidisciplinary Sciences
D. Bluvstein, A. Omran, H. Levine, A. Keesling, G. Semeghini, S. Ebadi, T. T. Wang, A. A. Michailidis, N. Maskara, W. W. Ho, S. Choi, M. Serbyn, M. Greiner, V. Vuletic, M. D. Lukin
Summary: The study demonstrates that coherent revivals associated with quantum many-body scars can be stabilized by periodic driving, generating a robust subharmonic response akin to discrete timecrystalline order. This finding provides new ways to control complex dynamics in many-body systems and may have potential applications in quantum information science.
Article
Materials Science, Multidisciplinary
Takahiro Orito, Yoshihito Kuno, Ikuo Ichinose
Summary: The study reveals that a flat-band fermion system with interactions but without disorders exhibits nonthermalized ergodicity-breaking dynamics, similar to many-body localization (MBL). The dynamics of two particles show that the modification of states is influenced by the strength of interactions, leading to instability of local integrals of motion (LIOMs). Numerical investigation of many-body dynamics at finite fillings using the time-evolving block decimation (TEBD) method demonstrates nonthermal and low entangled dynamics, a characteristic of disorder-free flat-band many-body localization (FMBL).
Article
Chemistry, Physical
Jan Rezac, Aurelien de la Lande
Summary: Charge transfer is a mechanism in non-covalent interactions that has been extensively studied in molecular dimers. Its contribution to pairwise interaction energies can be significant in polar interactions like hydrogen bonds. However, its importance in higher-order interactions in many-body systems is less understood due to a lack of applicable methods. This study extends a method based on constrained DFT to quantify charge transfer energy to many-body cases and applies it to model trimers from molecular crystals. The calculations show that charge transfer can account for a large portion of the total three-body interaction energy, with implications for accurately describing charge-transfer effects in DFT calculations of many-body interactions.
Article
Environmental Sciences
Paul E. Bieringer, Aaron J. Pina, David M. Lorenzetti, Harmen J. J. Jonker, Michael D. Sohn, Andrew J. Annunzio, Richard N. Fry
Summary: Recent advancements in LES atmospheric models have enabled simulations of short-term pollutant dispersion at high spatial and temporal resolutions for various atmospheric dispersion needs. The JOULES model, incorporating GPU-based LES, is capable of resolving turbulence components for both open terrain and urban landscapes, providing faster and more efficient contaminant dispersion simulations.
Review
Physics, Multidisciplinary
Zheng-Yuan Zhang, Dong-Sheng Ding, Bao-Sen Shi
Summary: This paper reviews various quantum simulations based on Rydberg many-body systems, including quantum Ising models, XY models, SSH models, and critical self-organized behaviors. Rydberg atoms' strong dipole-dipole interactions and easily manipulable neutral atoms make them ideal for implementing quantum simulations. Challenges and promising directions of quantum simulations using Rydberg many-body systems are also discussed.
Article
Multidisciplinary Sciences
J. Randall, C. E. Bradley, F. van der Gronden, A. Galicia, M. H. Abobeih, M. Markham, D. J. Twitchen, F. Machado, N. Y. Yao, T. H. Taminiau
Summary: The study observes characteristic features of the many-body-localized discrete time crystal (DTC) using a quantum simulation platform, demonstrating long-lived period-doubled oscillations and showing time-crystalline order across the many-body spectrum. The results are consistent with the realization of an out-of-equilibrium Floquet phase of matter and introduce a programmable quantum simulator based on solid-state spins for exploring many-body physics.
Article
Optics
J. R. M. de Nova, F. Sols
Summary: This article proposes the concept of a spontaneous many-body Floquet state, which self-oscillates without external periodic driving and exhibits continuous spontaneous symmetry breaking. The study demonstrates the existence of spontaneous many-body Floquet states in various canonical many-body problems and suggests experimental scenarios for their observation.
Article
Engineering, Electrical & Electronic
Yoshinori Kurimoto
Summary: Particle tracking simulations with space charge effects for high-intensity proton rings are important but time-consuming. Using a newly developed code for GPU computing can greatly speed up single-particle mechanics calculations, and utilizing shared memory for charge density construction further enhances the efficiency.
IEEE TRANSACTIONS ON NUCLEAR SCIENCE
(2021)
Article
Chemistry, Physical
Mubarak A. Alamri, Muhammad Tahir ul Qamar, Obaid Afzal, Alhumaidi B. Alabbas, Yassine Riadi, Safar M. Alqahtani
Summary: This study identified potential covalent inhibitors for MERS-CoV by developing a pharmacophore model, screening a chemical database, and conducting molecular docking virtual screening. The stability and binding mechanisms of the selected compounds were validated through molecular dynamic simulation, providing insights for the rational design of novel anti-MERS-CoV drugs.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Engineering, Chemical
Wen Lai Huang, Jinghai Li
CHEMICAL ENGINEERING SCIENCE
(2016)
Article
Engineering, Chemical
Fei Sun, Wen Lai Huang, Jinghai Li
CHEMICAL ENGINEERING SCIENCE
(2016)
Article
Chemistry, Multidisciplinary
Fei Sun, Wen Lai Huang, Jinghai Li
Article
Multidisciplinary Sciences
Wenlai Huang, Jinghai Li, Peter P. Edwards
NATIONAL SCIENCE REVIEW
(2018)
Article
Engineering, Environmental
Jinghai Li, Wenlai Huang, Jianhua Chen, Wei Ge, Chaofeng Hou
CHEMICAL ENGINEERING JOURNAL
(2018)
Review
Chemistry, Applied
Jinghai Li, Wenlai Huang
ANNUAL REVIEW OF CHEMICAL AND BIOMOLECULAR ENGINEERING, VOL 9
(2018)
Article
Engineering, Chemical
Lin Zhang, Jianhua Chen, Wenlai Huang, Jinghai Li
CHEMICAL ENGINEERING SCIENCE
(2018)
Article
Engineering, Chemical
Wen Lai Huang, Jinghai Li, Zhicheng Liu, Jian Zhou, Chao Ma, Li-Xiong Wen
CHEMICAL ENGINEERING SCIENCE
(2019)
Article
Computer Science, Interdisciplinary Applications
Wei Ge, Li Guo, Xinhua Liu, Fanyong Meng, Ji Xu, Wen Lai Huang, Jinghai Li
COMPUTERS & CHEMICAL ENGINEERING
(2019)
Editorial Material
Engineering, Chemical
Wen Lai Huang, Jinghai Li, Xiaosong Chen
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2019)
Editorial Material
Multidisciplinary Sciences
Jinghai Li, Wenlai Huang
NATIONAL SCIENCE REVIEW
(2019)
Article
Engineering, Chemical
Jinghai Li, Wen Lai Huang, Jianhua Chen
Summary: This perspective introduces a roadmap to address various complexities by filling in missing mesoscale links in the knowledge system. Through case studies on individual complex systems, general principles for mesoscale modeling are revealed, with the hope of helping tackle challenges in various fields.
CHEMICAL ENGINEERING SCIENCE
(2021)
Article
Engineering, Chemical
Mingcan Zhao, Wen Lai Huang, Wei Ge
Summary: This study used molecular dynamics simulations to investigate the process of methane and p-xylene molecules entering zeolite, revealing that the entering probabilities of the two species approach the results of hard sphere simulations at high temperatures. However, at low temperatures, the entering probability of p-xylene molecules may be higher than that of methane molecules, but the entering rate of p-xylene molecules is consistently lower due to its longer residence time. These phenomena were explained based on entropic and energetic effects.
INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
(2021)
Article
Chemistry, Physical
Wen Lai Huang, Lin Zhang, Kaiguo Chen, Guo Lu
Summary: This study employs a newly-proposed methodology of mesoscience to identify mechanisms governing the mesoscale complexity of collective dislocations, and then applies them to improve constitutive models. The research identifies two competing mechanisms governing the mesoscale complex behavior of dislocations, i.e., maximization of the rate of plastic work, and minimization of the elastic energy.
Article
Engineering, Chemical
Lin Zhang, Wen Lai Huang, Jianhua Chen
Summary: This study proposes an improved model for turbulent flow in pipes based on the existing energy-minimization multi-scale (EMMS) model. By introducing a new radial velocity distribution and improving the quantification of total dissipation, dynamic equality constraints are constructed and the model is closed through compromise between dominant mechanisms. The numerical results demonstrate that the improved model produces reasonable results that agree well with experimental data, highlighting the universal governing principle of compromise between dominant mechanisms in complex systems.
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)
