Article
Chemistry, Physical
Xiang Li, Jia-Cheng Huang, Guang-Ze Zhang, Hao-En Li, Chang-Su Cao, Dingshun Lv, Han-Shi Hu
Summary: This article introduces a general nonstochastic optimization algorithm for neural-network quantum states (NQS) in chemical systems. The algorithm accelerates the optimization process by bypassing the need for Markov-chain Monte Carlo within the variational Monte Carlo (VMC) framework, and it offers comparable or superior accuracy and convergence compared to its stochastic counterpart.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Oncology
Shannon J. Thompson, Aoife Rooney, Kevin M. Prise, Stephen J. McMahon
Summary: This study evaluates the performance of different Monte Carlo nanoscale physics models using a dataset on strand breaking in a single DNA strand. The models had similar energy distributions but made significantly different predictions for other endpoints. Multi-endpoint analysis is necessary to fully validate these models.
Article
Chemistry, Physical
Janus J. Eriksen
Summary: The Perspective discusses the future prospects of full configuration interaction (FCI) theory, comparing key contemporary approximations and discussing their required traits. Despite significant progress in the field over the years, there is still a need to enhance the overall applicability of electronic structure theory for systems of general composition and increasing size.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Jonas Feldt, Antoine Bienvenu, Roland Assaraf
Summary: In this paper, a new estimator in the variational Monte Carlo framework is proposed, which utilizes numerically cheap single-core subsamplings to improve the estimation of molecular properties. Furthermore, a spin-dependent core definition is introduced to simplify the algorithm and enhance its efficiency.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Grzegorz Ziolkowski, Artur Chrobak, Dariusz Chrobak
Summary: This paper presents micromagnetic simulations of magnetization processes in fractal-like core-shell nanoparticles and investigates the influence of microstructure on the coercivity mechanism. The results demonstrate that the development of fractals can control the core-shell coupling and the magnetic properties of the entire system.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Yuan Zhang, Baojun Wang, Maohong Fan, Lixia Ling, Riguang Zhang
Summary: In this study, a strategy to improve the catalytic performance of Pt-Sn alloy catalysts in ethane dehydrogenation (EDH) is proposed by engineering the shell surface structure and thickness. Density functional theory (DFT) calculations and kinetic Monte Carlo (kMC) simulations are used to understand the influences of catalyst surface structure, temperature, and reactant partial pressures. The results demonstrate that Pt@Pt3Sn catalysts generally have higher C2H4(g) activity and lower selectivity compared to Pt3Sn@Pt catalysts, due to their unique surface geometrical and electronic properties.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Engineering, Mechanical
Wenxin Zhang, Bao Zhu
Summary: This study focuses on the hydrophobic surface sliding bearing, utilizing a nonlinear limiting shear stress model and efficient Monte Carlo search for simulation and optimization. Results validate the method and examine the impact of aspect ratios on optimal configuration.
TRIBOLOGY INTERNATIONAL
(2023)
Article
Materials Science, Multidisciplinary
Tommaso Morresi, Rodolphe Vuilleumier, Michele Casula
Summary: A new method for computing phonons in molecular crystals under strong quantum anharmonicity is proposed and successfully applied to solid hydrogen at high pressure. The method, based on path integral molecular dynamics simulations, shows remarkably low variance and accuracy in predicting phonon frequencies. Experimental validation of the results for different phases is also provided.
Article
Chemistry, Analytical
AiYun Sun, WenBao Jia, DaQian Hei, MengCheng Qiu, Can Cheng, JiaTong Li
Summary: This study introduces a weighted library least squares approach (WLLS) that reduces fluctuations in statistical uncertainty in spectra by using the square root of the count for weighting. The method also decreases the average standard deviation of the results to at least 0.37 times that of the traditional approach.
ANALYTICAL METHODS
(2021)
Article
Chemistry, Multidisciplinary
Juan A. Ramos-Guivar, Carlo A. Tamanaha-Vegas, Fred Jochen Litterst, Edson C. Passamani
Summary: Ferromagnetic nanostructures were studied using atomistic simulations with Monte Carlo and Landau-Lifshitz-Gilbert methods. The influence of particle size, shape, and interfacial magnetic exchange on the magnetization and magnetic hysteresis behavior was analyzed, showing that finite-size effects play a role in the Curie temperature dependence of the nanoparticles. Adjusting the core size in the Co@Gd core-shell structure allowed for control of the critical temperature, with different interfacial exchange energies leading to varied coercive field values.
Article
Materials Science, Multidisciplinary
Y-H Tseng, F-J Jiang
Summary: By using a supervised neural network trained on a one-dimensional lattice, the study successfully calculated the Berezinskii-Kosterlitz-Thouless phase transitions of two-dimensional classical XY models. The neural network approach proved to be accurate in predicting critical points with minimal information and demonstrated efficiency in computation. This universal neural network is not only valid for symmetry breaking related phase transitions, but also for calculating critical points associated with topology.
RESULTS IN PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Zhong-yue Gao, Wei Wang, Lei Sun, Lin-mei Yang, Bao-yun Ma, Peng-sheng Li
Summary: In this study, Monte Carlo simulation was used to investigate the dynamic magnetic behaviors of ferrimagnetic mixed-spin (3/2, 5/2) Ising-type borophene nanoribbons with core-shell structure. The effects of crystal field, exchange couplings, and time-dependent oscillating magnetic field on the dynamic magnetic characteristics were discussed. Additionally, multiple-loop hysteresis phenomena were observed in the system.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2022)
Review
Engineering, Industrial
Giray Okten, Yaning Liu
Summary: Randomized quasi-Monte Carlo methods are becoming more popular in applications due to their faster convergence rate and the availability of simple statistical tools for analyzing estimation errors.
RELIABILITY ENGINEERING & SYSTEM SAFETY
(2021)
Article
Chemistry, Physical
Alan E. Rask, Paul M. Zimmerman
Summary: The efficient incremental full configuration interaction (iFCI) method uses a many-body expansion to add correlation systematically, reducing computational costs. iFCI is demonstrated on model transition-metal complexes through a 3-body expansion, with proposed screening techniques to increase computational efficiency. Computed spin gaps approach experimental results for the complexes, but there is room for improvement.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Mechanics
A. El Ghazrani, K. Htoutou, S. Harir, L. B. Drissi
Summary: By performing atomistic simulations using the Monte Carlo method, we studied the behavior of the classical Heisenberg model. First, we investigated the magnetic and thermal properties of a core-shell nanosphere model and analyzed the temperature-dependent magnetization, magnetic susceptibility, and phase diagrams for different exchange interactions. The results revealed diverse behaviors in the Neel classification nomenclature. Furthermore, we applied the same method to study the (Fe, Ni) nanostructure using experimental magnetic parameters, and observed a compensation phenomenon consistent with experimental studies.
JOURNAL OF STATISTICAL MECHANICS-THEORY AND EXPERIMENT
(2023)
Article
Multidisciplinary Sciences
T. Otsuka, T. Abe, T. Yoshida, Y. Tsunoda, N. Shimizu, N. Itagaki, Y. Utsuno, J. Vary, P. Maris, H. Ueno
Summary: In this study, the authors utilize quantum many-body simulations to investigate the existence and characteristics of alpha clustering in atomic nuclei. Through density profiles and statistical learning, they demonstrate the emergence and variation of alpha-like objects, providing insights into the complexity of alpha clustering in key states.
NATURE COMMUNICATIONS
(2022)
Article
Computer Science, Interdisciplinary Applications
Noritaka Shimizu, Yusuke Tsunoda
Summary: This study investigates the conditions of quadrature accuracy in the angular-momentum projection method, and introduces the Lebedev quadrature and spherical t-design for efficient computation.
COMPUTER PHYSICS COMMUNICATIONS
(2023)
Article
Physics, Multidisciplinary
K. Kaneko, Y. Sun, N. Shimizu, T. Mizusaki
Summary: The shapes and shape evolution in the mass-130 region have been extensively studied in nuclear physics. By using the shell model Hamiltonian and the Hartree-Fock-Bogolyubov plus generator coordinate method, we have identified the quasi-SU(3) couplings between protons and neutrons, which play a significant role in the shape evolution and phase transition.
PHYSICAL REVIEW LETTERS
(2023)
Article
Astronomy & Astrophysics
Yang Li, Pieter Maris, James P. Vary
Summary: The pion, as the lightest meson, serves as both the Goldstone boson of QCD and the structured bound state of quarks and gluons. By analyzing the conserved axial-vector current and the wave function structures, a sum rule is obtained to incorporate both aspects in a single light-front wave function in the valence space. The sum rule is found to be consistent with chiral symmetry breaking in AdS/QCD using an analytic model based on holography. A remarkable feature of the pion is discovered within this model, where its density is predominantly uniform inside its radius, and good agreement with the experimental pion form factor at spacelike momenta is achieved. (C) 2022 The Author(s). Published by Elsevier B.V.
Article
Astronomy & Astrophysics
S. Chen, F. Browne, P. Doornenbal, J. Lee, A. Obertelli, Y. Tsunoda, T. Otsuka, Y. Chazono, G. Hagen, J. D. Holt, G. R. Jansen, K. Ogata, N. Shimizu, Y. Utsuno, K. Yoshida, N. L. Achouri, H. Baba, D. Calvet, F. Chateau, N. Chiga, A. Corsi, M. L. Cortes, A. Delbart, J. -M. Gheller, A. Giganon, A. Gillibert, C. Hilaire, T. Isobe, T. Kobayashi, Y. Kubota, V. Lapoux, H. N. Liu, T. Motobayashi, I. Murray, H. Otsu, V. Panin, N. Paul, W. Rodriguez, H. Sakurai, M. Sasano, D. Steppenbeck, L. Stuhl, Y. L. Sun, Y. Togano, T. Uesaka, K. Wimmer, K. Yoneda, O. Aktas, T. Aumann, L. X. Chung, F. Flavigny, S. Franchoo, I. Gasparic, R. -B. Gerst, J. Gibelin, K. I. Hahn, D. Kim, T. Koiwai, Y. Kondo, P. Koseoglou, C. Lehr, B. D. Linh, T. Lokotko, M. MacCormick, K. Moschner, T. Nakamura, S. Y. Park, D. Rossi, E. Sahin, P. -A. Soderstrom, D. Sohler, S. Takeuchi, H. Tornqvist, V. Vaquero, V. Wagner, S. Wang, V. Werner, X. Xu, H. Yamada, D. Yan, Z. Yang, M. Yasuda, L. Zanetti
Summary: Gamma decays in Ca-56 and Ca-58 were observed following quasi-free one-proton knockout reactions. The transitions were tentatively assigned as the 2(1)(+) -> 0(gs)(+) decays and compared to results from ab initio and conventional shell-model approaches. A new nuclear shell above the N=34 shell was confirmed, indicating a potential extension of the dripline of Ca isotopes.
Article
Astronomy & Astrophysics
Zhimin Zhu, Zhi Hu, Jiangshan Lan, Chandan Mondal, Xingbo Zhao, James P. Vary
Summary: In this study, we investigate the twist-3 transverse-momentum-dependent parton distribution functions (TMDs) of the pion using basis light-front quantization. We decompose the twist-3 TMDs into twist-2 and genuine twist-3 terms and compute them by diagonalizing the light-front QCD Hamiltonian. We also obtain the twist-3 parton distribution functions (PDFs) and show that they satisfy the sum rule, demonstrating the robustness of our approach. This is the first time that theoretical predictions have been made for subleading twist structures of the pion involving interference terms between two light-front Fock sectors.
Article
Astronomy & Astrophysics
Yang Li, Wen-bo Dong, Yi-liang Yin, Qun Wang, J. P. Vary
Summary: In order to solve long-standing puzzles over the charge distribution of relativistic systems like hadrons, we revisit Minkowski's lost legacy on relativistic electromagnetism. Hadrons, characterized by their comparable size and Compton wavelength, rh, are unique relativistic electromagnetic systems. It has been realized that the traditional Sachs definition of the charge distribution based on a non-relativistic formula is invalid. This study shows how various charge distributions proposed in hadronic physics naturally emerge as the multipole moment densities in the macroscopic theory of relativistic electromagnetism.
Article
Physics, Multidisciplinary
P. Maris, H. Le, A. Nogga, R. Roth, J. P. Vary
Summary: We simulate the theoretical ground state energies and their uncertainties for p-shell nuclei using chiral effective field theory internucleon interactions. Our results show that with higher-order two-body potentials and (NLO)-L-2 three-body forces, we accurately predict the ground state energies in the upper p-shell and agree with experimental results. However, the uncertainties from chiral truncation are larger than the numerical uncertainties.
FRONTIERS IN PHYSICS
(2023)
Article
Multidisciplinary Sciences
Y. Kondo, N. L. Achouri, H. Al Falou, L. Atar, T. Aumann, H. Baba, K. Boretzky, C. Caesar, D. Calvet, H. Chae, N. Chiga, A. Corsi, F. Delaunay, A. Delbart, Q. Deshayes, Zs. Dombradi, C. A. Douma, A. Ekstrom, Z. Elekes, C. Forssen, I. Gasparic, J. -M. Gheller, J. Gibelin, A. Gillibert, G. Hagen, M. N. Harakeh, A. Hirayama, C. R. Hoffman, M. Holl, A. Horvat, A. Horvath, J. W. Hwang, T. Isobe, W. G. Jiang, J. Kahlbow, N. Kalantar-Nayestanaki, S. Kawase, S. Kim, K. Kisamori, T. Kobayashi, D. Koerper, S. Koyama, I. Kuti, V. Lapoux, S. Lindberg, F. M. Marques, S. Masuoka, J. Mayer, K. Miki, T. Murakami, M. Najafi, T. Nakamura, K. Nakano, N. Nakatsuka, T. Nilsson, A. Obertelli, K. Ogata, F. de Oliveira Santos, N. A. Orr, H. Otsu, T. Otsuka, T. Ozaki, V. Panin, T. Papenbrock, S. Paschalis, A. Revel, D. Rossi, A. T. Saito, T. Y. Saito, M. Sasano, H. Sato, Y. Satou, H. Scheit, F. Schindler, P. Schrock, M. Shikata, N. Shimizu, Y. Shimizu, H. Simon, D. Sohler, O. Sorlin, L. Stuhl, Z. H. Sun, S. Takeuchi, M. Tanaka, M. Thoennessen, H. Toernqvist, Y. Togano, T. Tomai, J. Tscheuschner, J. Tsubota, N. Tsunoda, T. Uesaka, Y. Utsuno, I. Vernon, H. Wang, Z. Yang, M. Yasuda, K. Yoneda, S. Yoshida
Summary: Subjecting a physical system to extreme conditions is a common method to gain a better understanding of its organization and structure. The investigation of isotopes with different neutron-to-proton ratios than stable nuclei is an important test for nuclear-structure theories. This study reports the first observation of the decay of O-28 and 27O isotopes and compares their decay energies with theoretical models. The results have implications for the understanding of nuclear structure.
Article
Physics, Nuclear
Deepak Patel, Praveen C. Srivastava, Noritaka Shimizu
Summary: This study presents systematic shell-model investigations of even-even 98-130Cd isotopes using a realistic effective shell-model interaction derived from the G-matrix approach, with an 88Sr inert core. The calculated low-lying excited energy spectra and electromagnetic properties are compared with experimental data. Based on recent experimental data, spins and parities corresponding to unconfirmed states are predicted. The properties of 8+ isomeric states in 98-104 and 130Cd isotopes are also discussed.
Article
Physics, Nuclear
Jinbei Chen, Menglan Liu, Cenxi Yuan, Shengli Chen, Noritaka Shimizu, Xiaodong Sun, Ruirui Xu, Yuan Tian
Summary: Nuclear level density of fission products 133-137Xe and 135-138Ba is estimated using a shell-model-based method. The shell-model Hamiltonian is constructed by combining the monopole-based universal interaction, VMU, and the M3Y type spin-orbit interaction. The model space is truncated based on the binding energy of each configuration estimated from the monopole interaction. The calculated level densities are in good agreement with available experimental data, and the effects of spin-orbit and tensor forces on the nuclear level density and shell effects in the spin distribution are discussed.
Article
Physics, Nuclear
A. Tamii, L. Pellegri, P. -A. Soderstrom, D. Allard, S. Goriely, T. Inakura, E. Khan, E. Kido, M. Kimura, E. Litvinova, S. Nagataki, P. von Neumann-Cosel, N. Pietralla, N. Shimizu, N. Tsoneva, Y. Utsuno, S. Adachi, P. Adsley, A. Bahini, D. Balabanski, B. Baret, J. A. C. Bekker, S. D. Binda, E. Boicu, A. Bracco, I. Brandherm, M. Brezeanu, J. W. Brummer, F. Camera, F. C. L. Crespi, R. Dalal, L. M. Donaldson, Y. Fujikawa, T. Furuno, H. Haoning, R. Higuchi, Y. Honda, A. Gavrilescu, A. Inoue, J. Isaak, H. Jivan, P. Jones, S. Jongile, O. Just, T. Kawabata, T. Khumalo, J. Kiener, J. Kleemann, N. Kobayashi, Y. Koshio, A. Kusoglu, K. C. W. Li, K. L. Malatji, R. E. Molaeng, H. Motoki, M. Murata, A. A. Netshiya, R. Neveling, R. Niina, S. Okamoto, S. Ota, O. Papst, E. Parizot, T. Petruse, M. S. Reen, P. Ring, K. Sakanashi, E. Sideras-Haddad, S. Siem, M. Spall, T. Suda, T. Sudo, Y. Taniguchi, V. Tatischeff, H. Utsunomiya, H. Wang, V. Werner, H. Wibowo, M. Wiedeking, O. Wieland, Y. Xu, Z. H. Yang
Summary: The PANDORA project aims to study photonuclear reactions of light nuclei below a mass of A = 60 through experimental and theoretical research. Two experimental methods, virtual photon excitation and real photo absorption, will be used to measure photoabsorption cross sections and decay branching ratio as a function of photon energy. Various nuclear models will be employed to predict photonuclear reactions and evaluate uncertainty based on discrepancies between predictions and experimental data. The results will be implemented in the reaction calculation code TALYS for simulating the photo-disintegration process of ultra-high-energy cosmic rays in inter-galactic propagation.
EUROPEAN PHYSICAL JOURNAL A
(2023)
Article
Astronomy & Astrophysics
Zhongkui Kuang, Kamil Serafin, Xingbo Zhao, James P. Vary
Summary: This study examines all-charm tetraquarks using basis light-front quantization in Hamiltonian dynamics, focusing on mass calculations and meson-meson breakup threshold estimates. Results indicate that the lowest two-charm-two-anticharm state is not a tightly bound tetraquark.
Article
Physics, Nuclear
Takaharu Otsuka, Noritaka Shimizu, Yusuke Tsunoda
Summary: The ground-state properties of neutron-rich exotic Na and Mg isotopes with even numbers of neutrons, N, are studied up to drip lines. The shell-model calculations with an ab initio effective nucleon-nucleon interaction reported by Tsunoda, Otsuka, Takayanagi et al. are extended to observables such as magnetic dipole and electric quadrupole moments, and charge and matter radii. Good agreements with experimental data are found, and predictions are shown up to drip lines.
Article
Astronomy & Astrophysics
James P. Vary, Mengyao Huang, Shreeram Jawadekar, Mamoon Sharaf, Avaroth Harindranath, Dipankar Chakrabarti
Summary: We solve for the critical coupling in the symmetric phase of two-dimensional phi(4) field theory using discretized light-cone quantization. We find a critical coupling consistent with the one reported using conformal truncation in light front quantization, with a difference of 17% from the critical coupling reported with light-front quantization in a symmetric polynomial basis.
