Article
Chemistry, Physical
Zhanli Cao, Xiaojun Zhou, Yunguang Zhang, JianXia Qi
Summary: The effects of spin-orbit coupling in halohydride cations were investigated using the EOM-SOC-CC method, with SOC being increasingly important for heavier cations. An approximation method, EOM-SOC-CC-a, was introduced to reduce computational effort for ionization potentials while maintaining accuracy. Both methods provide satisfactory results for the electronic structure and IPs calculations.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Engineering, Multidisciplinary
Yizhong Sun, Weiwei Sun, Haibiao Zheng
Summary: In this paper, a parallel domain decomposition method is proposed for solving the fully-mixed Stokes-Darcy coupled problem with the Beavers-Joseph-Saffman interface conditions. The method decouples the original problem into two independent subproblems with newly constructed Robin-type boundary conditions and modified weak formulation. Convergence analysis and numerical examples demonstrate the effectiveness of the proposed method.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2021)
Article
Spectroscopy
Yi-Wei Fan, Huai-Qian Wang, Hui-Fang Li
Summary: The study on hydrated clusters Co(H2O)(n)(-) in gas phase using DFT coupled with stochastic kicking method reveals that the global minimum structure of Co(H2O)(n)(-) exhibits a low-symmetry pattern. The Co- ion tends to be located at the vertex site of the water molecular clusters to reduce repulsion with O atom. These results demonstrate that the formation of these low-lying isomers is determined by the delicate balance between ion-water and water-water interactions.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
Article
Chemistry, Physical
Sahil Gulania, Eirik F. Kjonstad, John F. Stanton, Henrik Koch, Anna I. Krylov
Summary: The EOM-DEA-CCSD method has been implemented for treating electronic structure patterns involving two electrons in many orbitals. This method has demonstrated the capability to handle diradicals, bond-breaking, and certain types of conical intersections.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Yi Fan, Jie Liu, Zhenyu Li, Jinlong Yang
Summary: Band structure is crucial for understanding electronic properties of materials. Accurate calculations of band structure using high-level quantum chemistry theory can be computationally expensive, but speeding up the calculations using a quantum computer shows promise. This study introduces a quantum algorithm based on the equation-of-motion (EOM) theory for band structure calculations, using a new variational quantum eigensolver algorithm named ADAPT-C for ground-state quantum simulation.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Multidisciplinary Sciences
Kritsanapong Somsuk
Summary: The Fast Elliptic Curve Factorization Method (F-ECM) aims to reduce the costs of computing modular inverse and greatest common divisor compared to the original ECM method. Experimental results show that F-ECM completes tasks faster than ECM, with a speed improvement of 30 to 38 percent.
Article
Multidisciplinary Sciences
Daiki Nishioka, Takashi Tsuchiya, Wataru Namiki, Makoto Takayanagi, Masataka Imura, Yasuo Koide, Tohru Higuchi, Kazuya Terabe
Summary: Physical reservoir computing has gained attention for reducing computational resources, but reported reservoirs have lacked sufficient computing capacity and have been difficult to apply practically. The Li+ electrolyte-based ion-gating reservoir described here offers high performance and can achieve optimal computational capacity in an edge-of-chaos state.
Article
Nanoscience & Nanotechnology
Michael Balinskiy, Alexander Khitun
Summary: This work introduces an approach to prime factorization using coupled oscillators. Experimental data shows that this method can efficiently find the prime factors of a given number in a short period of time. The most notable advantage of this approach is that the processing time does not increase with the number of prime factors.
Article
Chemistry, Physical
Daniil A. Fedotov, Sonia Coriani, Christof Haettig
Summary: The study presents an implementation of a complex solver for computing the complex response functions of damped response theory. The solver uses a partitioned formulation to avoid storing double excitation amplitudes, making it widely applicable in the context of the resolution-of-identity (RI) coupled cluster singles and approximate doubles (CC2) method.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Food Science & Technology
Tianyi Wang, Sen Guo, Xiameng Ren, Junfeng Du, Lu Bai, Xueqin Cui, Chi-Tang Ho, Naisheng Bai
Summary: The study successfully analyzed 18 constituents in 12 cultivars of Z. jujuba using HPLC-DAD-MS method and validated the reliability of the analytical method. The compounds showed anti-tumor activity and hepatoprotective properties, as well as protection against carbon tetrachloride intoxication in cell lines.
FOOD SCIENCE AND HUMAN WELLNESS
(2022)
Article
Physics, Multidisciplinary
Matteo Fael, Fabian Lange, Kay Schoenwald, Matthias Steinhauser
Summary: This article calculates the three-loop nonsinglet corrections to the photon-quark form factors, considering the virtuality of the photon and the quark mass. By combining the method of differential equations with expansions around regular and singular points, the results for the form factors are obtained with an accuracy of about eight to twelve digits in the whole kinematic range.
PHYSICAL REVIEW LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Dominic J. Williamson, Trithep Devakul
Summary: The paper presents a construction method for obtaining topological orders from coupled lower-dimensional symmetry-protected topological orders, resulting in both conventional and exotic fracton topological orders. Specific constructions include Haah's cubic code using coupled spin chains and Yoshida's fractal spin liquids using coupled layers.
Article
Chemistry, Physical
Gabriel Greene-Diniz, David Munoz Ramo
Summary: The VQE algorithm is capable of calculating the lowest excited state at a certain symmetry, including both single and multireference excited states. The study investigated various UCC ansatze applied to VQE calculations on excited states, showing excellent agreement with results from classical machines.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Mechanics
Houwang Tu, Yongxian Wang, Wei Liu, Shuqing Ma, Xiaodong Wang
Summary: The wavenumber integration model is proposed as a precise method for assessing horizontally stratified media in computational ocean acoustics. This paper presents an algorithm, combining the Chebyshev-Tau spectral method and domain decomposition, for solving the depth equation and develops a numerical program named WISpec. The accuracy and speed of WISpec are validated through representative numerical experiments.
Article
Multidisciplinary Sciences
James K. Freericks
Summary: This work presents a method to relate the UNITARY COPLED CLUSTER approximation to the conventional COUPLED CLUSTER approximation, by manipulating operators. The factorized form of the approximations can be transformed using exponential disentangling identity and Hadamard lemma, and further related to the standard form using the Trotter product formula. The dependence on operators can also be removed by introducing higher-rank operators, yielding the conventional COUPLED CLUSTER method.
Article
Physics, Multidisciplinary
S. Malbrunot-Ettenauer, S. Kaufmann, S. Bacca, C. Barbieri, J. Billowes, M. L. Bissell, K. Blaum, B. Cheal, T. Duguet, R. F. Garcia Ruiz, W. Gins, C. Gorges, G. Hagen, H. Heylen, J. D. Holt, G. R. Jansen, A. Kanellakopoulos, M. Kortelainen, T. Miyagi, P. Navratil, W. Nazarewicz, R. Neugart, G. Neyens, W. Noertershauser, S. J. Novario, T. Papenbrock, T. Ratajczyk, P. G. Reinhard, L. Rodriguez, R. Sanchez, S. Sailer, A. Schwenk, J. Simonis, V Soma, S. R. Stroberg, L. Wehner, C. Wraith, L. Xie, Z. Y. Xu, X. F. Yang, D. T. Yordanov
Summary: Collinear laser spectroscopy was used to study the nuclear charge radii of nickel isotopes. Three ab initio methods were compared, with agreement in differential radii but only the NNLOsat method showing consistent absolute radii. The Skyrme functional SV-min was found to match experimental results more closely in nuclear density functional theory.
PHYSICAL REVIEW LETTERS
(2022)
Article
Physics, Multidisciplinary
Baishan Hu, Weiguang Jiang, Takayuki Miyagi, Zhonghao Sun, Andreas Ekstroem, Christian Forssen, Gaute Hagen, Jason D. Holt, Thomas Papenbrock, S. Ragnar Stroberg, Ian Vernon
Summary: The study investigates the influence of nuclear forces on heavy atomic nuclei and provides insights into predicting nuclear properties and neutron stars. By utilizing advanced methods and techniques, researchers can quantitatively predict the properties of Pb-208 and obtain relatively accurate results. The findings demonstrate the importance of realistic forces in heavy atomic nuclei and enable quantitative predictions across the nuclear landscape.
Article
Physics, Multidisciplinary
S. Giraud, J. C. Zamora, R. G. T. Zegers, D. Bazin, Y. Ayyad, S. Bacca, S. Beceiro-Novo, B. A. Brown, A. Carls, J. Chen, M. Cortesi, M. DeNudt, G. Hagen, C. Hultquist, C. Maher, W. Mittig, F. Ndayisabye, S. Noji, S. J. Novario, J. Pereira, Z. Rahman, J. Schmitt, M. Serikow, L. J. Sun, J. Surbrook, N. Watwood, T. Wheeler
Summary: For the first time, the (d, 2He) reaction was successfully used in inverse kinematics to extract the Gamow-Teller transition strength in the & beta; thorn direction from an unstable nucleus. The new technique opens a path to addressing a range of scientific challenges, including in astrophysics and neutrino physics. In this study, the nucleus 14O was examined and its Gamow-Teller transition strength to 14N was extracted, providing insights into the quenching phenomenon.
PHYSICAL REVIEW LETTERS
(2023)
Review
Physics, Multidisciplinary
A. Ekstrom, C. Forssen, G. Hagen, G. R. Jansen, W. Jiang, T. Papenbrock
Summary: Ab initio has been used in nuclear theory for over two decades and its meaning has evolved over time. This article provides an interpretation, a historical review, and a discussion on its present-day relation to theoretical uncertainty quantification.
FRONTIERS IN PHYSICS
(2023)
Article
Physics, Multidisciplinary
Kristian Koenig, Stephan Fritzsche, Gaute Hagen, Jason D. Holt, Andrew Klose, Jeremy Lantis, Yuan Liu, Kei Minamisono, Takayuki Miyagi, Witold Nazarewicz, Thomas Papenbrock, Skyy Pineda, Robert Powel, Paul-Gerhard Reinhard
Summary: The charge radii of neutron deficient 40Sc and 41Sc nuclei were determined using collinear laser spectroscopy. The new data reveals a pronounced kink in the chain of Sc charge radii below the neutron magic number N = 20, which is generally considered as a signature of a shell closure.
PHYSICAL REVIEW LETTERS
(2023)
Article
Physics, Nuclear
Z. H. Sun, C. A. Bell, G. Hagen, T. Papenbrock
Summary: Coupled cluster theory is an attractive tool for solving the quantum many-body problem, with its singles and doubles approximation yielding about 90% of the correlation energy at a computationally affordable cost. In this study, we assume that short-range three-body correlations dominate and propose a method to include their effects within CCSD by renormalizing the three-body contact interaction. Our systematically improved CCSD results for various nuclei demonstrate the effectiveness of this approach.
Article
Physics, Nuclear
Chinmay Mishra, A. Ekstrom, G. Hagen, T. Papenbrock, L. Platter
Summary: This study investigates the effects of different potentials on nucleon-nucleon interactions, revealing a surprisingly low breakdown momentum and demonstrating how accuracy and renormalization group invariance of phase shifts can be improved by adding contact terms.
Article
Physics, Nuclear
J. E. Sobczyk, S. Bacca, G. Hagen, T. Papenbrock
Summary: We computed the spectral function for 4He using coupled-cluster theory and an expansion of integral transforms into Chebyshev polynomials. Our method provides an estimation of the uncertainty in spectral reconstruction. The Chebyshev polynomials make the procedure numerically stable and more memory efficient than the commonly used Lanczos algorithm. We compared our predictions with other calculations and electron-scattering data, and found good agreement. The spectral function formalism has the potential to extend lepton-nucleus cross sections into the relativistic regime, making it a valuable tool for modeling processes with higher-energy transfers. These results are significant for neutrino oscillation programs, as they open the door for studying heavier nuclei.
Article
Physics, Nuclear
G. Hagen, S. J. Novario, Z. H. Sun, T. Papenbrock, G. R. Jansen, J. G. Lietz, T. Duguet, A. Tichai
Summary: Single-reference coupled-cluster theory is an accurate and affordable method for studying the nuclear many-body problem. It restores angular momentum as a good quantum number for open-shell nuclei and has been applied successfully in calculating rotational bands in exotic nuclei such as 34Mg.
Article
Physics, Nuclear
T. Papenbrock
Summary: This paper presents a model-independent derivation of pairing rotations in finite superfluid systems and explores the connections between systems with different number of Cooper pairs. Additionally, this study investigates the analogies between different reactions in open-shell nuclei and studies odd semimagic nuclei by coupling fermions to the superfluid.
Article
Physics, Nuclear
B. Ohayon, R. F. Garcia Ruiz, Z. H. Sun, G. Hagen, T. Papenbrock, B. K. Sahoo
Summary: This study presents accurate atomic calculations to extract the charge radii of sodium, and constrains the parameters obtained from these calculations by combining experimental matter radii and nuclear coupled-cluster calculations. It highlights the importance of using accurate atomic and nuclear computations in our understanding of the size of light nuclei.
Article
Physics, Nuclear
Markus Kortelainen, Zhonghao Sun, Gaute Hagen, Witold Nazarewicz, Thomas Papenbrock, Paul-Gerhard Reinhard
Summary: The radii of nuclear charge distributions provide information about the forces inside the atomic nucleus. The global behavior of nuclear charge radii is determined by nuclear matter properties, while the local trends are influenced by the motion of protons and neutrons. By analyzing even-even nuclei from calcium to zinc, two advanced theories based on nuclear interactions reveal a universal pattern and demonstrate the impact of nuclear properties and shell structure on the differential charge radii.
