Article
Chemistry, Physical
Alejandro Gallo, Felix Hummel, Andreas Irmler, Andreas Grueneis
Summary: This study presents an implementation of EOM-CCSD theory for studying F-centers in alkaline earth oxides, demonstrating good agreement with experimental results. The convergence of calculated electronic excitation energies with respect to orbital basis set and system size, as well as the use of extrapolation techniques to reduce finite size errors, are discussed. The calculated emission energies responsible for photoluminescence properties are also compared to available experimental and theoretical results.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Hui Pan, Zhong-Ke Ding, Bo -Wen Zeng, Nan -Nan Luo, Jiang Zeng, Li -Ming Tang, Ke-Qiu Chen
Summary: We present a new ab initio Boltzmann transport approach that considers both magnon-phonon scattering (MPS) and three-phonon scattering to accurately analyze the thermal transport properties of ferromagnetic crystals. By applying this approach to the body-centered cubic iron, we find that phonons dominate the thermal conduction at high temperatures, while magnons play a role only at low temperatures. Additionally, the abnormal increase in magnon thermal conductivity at high temperatures suggests the dominance of other magnon-involved scattering events instead of MPS. Furthermore, our analysis reveals the possibility of hydrodynamic heat transport at low temperatures.
Article
Chemistry, Physical
Wojciech Skomorowski, Anna I. Krylov
Summary: This study introduces a novel approach to calculate Auger decay rates by combining Feshbach-Fano resonance theory with the EOM-CCSD framework. The researchers use a core-valence separation scheme to define projectors and represent the continuum many-body decay states using products of appropriate EOM-CCSD states and a free-electron state.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Computer Science, Artificial Intelligence
Yurui Zhu, Xueyang Fu, Zheyu Zhang, Aiping Liu, Zhiwei Xiong, Zheng-Jun Zha
Summary: This article proposes a hue guidance network (HGNet) for single image reflection removal, which integrates image information and corresponding hue information. The network consists of two branches that extract salient reflection features and achieve high-quality restored images. A new cyclic hue loss is designed to provide accurate optimization for network training.
IEEE TRANSACTIONS ON NEURAL NETWORKS AND LEARNING SYSTEMS
(2023)
Article
Chemistry, Physical
Wojciech Skomorowski, Anna I. Krylov
Summary: The study introduces a theoretical framework for computing Auger rates and applies it to core-ionized and core-excited benchmark systems. Comparison with experimental spectra shows that the proposed computational scheme provides reliable ab initio predictions of the Auger spectra, with advantages in terms of reliability, cost efficiency, and robust computational setup for a wide range of systems.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Mathematics, Interdisciplinary Applications
Yousef Alnafisah
Summary: This paper compares the performance and computation time of Milstein and approximate coupling approaches for numerical solutions to stochastic differential equations (SDE) driven by Brownian motion. The comparison is conducted using a specific two-dimensional SDE model.
FRACTAL AND FRACTIONAL
(2022)
Article
Chemistry, Physical
Loic Halbert, Andre Severo Pereira Gomes
Summary: The approximation methods based on the equation of motion coupled cluster singles and doubles model are accurate in studying electronically excited states and electron attachment or detachment processes. Among these methods, second-order based approaches tend to show better agreement with EOM-CCSD. However, partition EOM-CCSD yields the largest deviations from the reference. The imbalance in the removal of excited state relaxation in partition approaches is identified as the reason for this behavior.
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
Engineering, Electrical & Electronic
Zhenghai Luo, Gang Zhang, Minghan Shu, Qian Zhang, Yijie Liu, Wanchun Tang, Shichang Chen, Xiaohang Sun, Jiquan Yang
Summary: This letter proposes a new approach to designing a triple-band filtering power divider (FPD) based on coupled lines. A resistor loaded looped coupled-line structure is used to achieve the necessary in-band isolation and power division. In addition, eight coupled lines are introduced in cascaded or loaded ways to introduce multiple transmission zeros (TZs) and transmission poles (TPs) for stopband rejection and multipassband transmission. Four of these coupled lines are also used for controlling bandwidth. Finally, a prototype is simulated, fabricated, and measured to demonstrate the authors' design concept, showing consistent results with electromagnetic simulation software.
IEEE MICROWAVE AND WIRELESS TECHNOLOGY LETTERS
(2023)
Article
Chemistry, Physical
Piotr Jankowski, Ewelina Grabowska, Krzysztof Szalewicz
Summary: The study shows that the contributions of coupled clusters iterative triple and noniterative quadruple electron excitations are crucial for the potential energy surfaces of van der Waals molecules, even though these contributions are relatively small. Including these effects can significantly alter the anisotropy of the PES, leading to qualitative agreement between theory and experiment results.
Article
Chemistry, Multidisciplinary
Junzi Liu, Lan Cheng
Summary: The article reviews the development of relativistic coupled-cluster and equation-of-motion coupled-cluster methods, focusing on recent efforts to improve computational efficiency and extend the methods to molecules containing heavy elements. Future directions for the development of these methods are also discussed.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Yanmei Hu, Yanzhao Lu, Zhifan Wang, Fan Wang
Summary: In this work, the performance of various EOM/LR-CC methods with an approximate treatment for triples on excitation energies (EEs) is investigated. The results are compared with EOM-CCSDT results. It is found that CC3 provides accurate EEs for singly-excited states with a pronounced double excitation character. Different methods, such as EOM-CCSD(T)(a)* and CCSDR(3), can yield reliable EEs for excited states with varying R-1 from CC3. However, choosing a proper method for singly-excited states based on R-1 of CC3 is computationally expensive, and therefore, an alternative method based on the difference between EEs of EOM-CCSD and EOM-CCSD(T)(a)* [?E-(T)(a)*] is proposed.
CHEMICAL RESEARCH IN CHINESE UNIVERSITIES
(2023)
Article
Multidisciplinary Sciences
A. C. P. Lima, R. C. Bento Ribeiro, J. H. Correa, Fernanda Deus, M. S. Figueira, Mucio A. Continentino
Summary: This work investigates the thermoelectric properties of a device consisting of a one-dimensional topological insulator coupled to a single electron transistor. The study focuses on the trivial, non-trivial topological phases, and the quantum topological transition of the chains. The experimental results reveal that the device exhibits universal values of electrical conductance and Wiedemann-Franz ratio at very low temperatures during the topological transition. The device's electrical conductivity and thermoelectric properties show anomalous behavior at the topological transition due to the presence of zero energy modes, while high values of the thermoelectric figure of merit and power factor can be achieved at high temperatures.
SCIENTIFIC REPORTS
(2023)
Article
Chemistry, Physical
Fumio Hirata
Summary: This study proposes an idea to analyze the fluctuational mode and spectrum of water molecules in an inhomogeneous environment around a biomolecule using the generalized Langevin equation. The method solves an eigen-value problem of the collective frequency matrix of water to determine the mode and frequency of density fluctuation. It is a natural extension of previous research on homogeneous environments and provides a way to distinguish fluctuation modes with color. The study also suggests possible applications in the life science and medicine fields.
JOURNAL OF MOLECULAR LIQUIDS
(2023)
Article
Multidisciplinary Sciences
Seyyedeh N. Kiaee, Morteza Khodabin, Reza Ezzati, Antonio M. Lopes
Summary: This paper proposes a new numerical method for solving single time-delayed stochastic differential equations using orthogonal functions. The method is applied to approximate two types of stochastic differential equations with additive and multiplicative noise, showing excellent computational efficiency with an O(h(2)) convergence rate that surpasses previous methods. Two examples are provided to illustrate the validity and efficiency of this new technique.
Article
Mathematics, Applied
Jianyu Huang, Devin A. Matthews, Robert A. van de Geijn
SIAM JOURNAL ON SCIENTIFIC COMPUTING
(2018)
Article
Chemistry, Physical
Devin A. Matthews
Article
Computer Science, Software Engineering
Paul Springer, Devin Matthews, Paolo Bientinesi
ACM TRANSACTIONS ON MATHEMATICAL SOFTWARE
(2019)
Article
Chemistry, Physical
Junzi Liu, Devin Matthews, Sonia Coriani, Lan Cheng
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2019)
Article
Chemistry, Physical
Devin A. Matthews
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Chemistry, Physical
Devin A. Matthews
Article
Chemistry, Physical
Devin A. Matthews
Article
Chemistry, Physical
Devin A. Matthews, Lan Cheng, Michael E. Harding, Filippo Lipparini, Stella Stopkowicz, Thomas-C Jagau, Peter G. Szalay, Juergen Gauss, John F. Stanton
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Devin A. Matthews
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2020)
Article
Chemistry, Physical
Megan Simons, Devin A. Matthews
Summary: The explicit treatment of orbital relaxation using transition potential reference orbitals in the TP-CCSD(12) method significantly improves the accuracy of core-hole spectra, achieving similar levels of accuracy as EOM-CCSD in the valence region.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Devin A. Matthews
Summary: The LS-THC-MP3 method shows favorable small errors in test systems with up to 40 first-row atoms, with potential for higher efficiency via a more streamlined method of generating grids through pruning. A practical crossover is achieved around 240 correlated electrons. Despite identified drawbacks, LS-THC demonstrates significant potential for practical application to MP3 and other wavefunction methods.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Pierre-Francois Loos, Devin A. Matthews, Filippo Lipparini, Denis Jacquemin
Summary: This study investigates the performance of the EOM-CC4 model for vertical excitation energies in molecular systems, showing that it can provide high-precision excitation energies for excited states dominated by single excitations, making it a competitive approximate method.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Daniel G. A. Smith, Annabelle T. Lolinco, Zachary L. Glick, Jiyoung Lee, Asem Alenaizan, Taylor A. Barnes, Carlos H. Borca, Roberto Di Remigio, David L. Dotson, Sebastian Ehlert, Alexander G. Heide, Michael F. Herbst, Jan Hermann, Colton B. Hicks, Joshua T. Horton, Adrian G. Hurtado, Peter Kraus, Holger Kruse, Sebastian J. R. Lee, Jonathon P. Misiewicz, Levi N. Naden, Farhad Ramezanghorbani, Maximilian Scheurer, Jeffrey B. Schriber, Andrew C. Simmonett, Johannes Steinmetzer, Jeffrey R. Wagner, Logan Ward, Matthew Welborn, Doaa Altarawy, Jamshed Anwar, John D. Chodera, Andreas Dreuw, Heather J. Kulik, Fang Liu, Todd J. Martinez, Devin A. Matthews, Henry F. Schaefer, Jiri Sponer, Justin M. Turney, Lee-Ping Wang, Nuwan De Silva, Rollin A. King, John F. Stanton, Mark S. Gordon, Theresa L. Windus, C. David Sherrill, Lori A. Burns
Summary: Community efforts in the computational molecular sciences are moving towards modular, open, and interoperable interfaces, with the QCDB project providing interoperability through an API across multiple quantum chemistry software packages. Integration of unique functionalities from various CMS programs allows for enhanced computational capabilities and standard layout for users.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Editorial Material
Chemistry, Physical
Devin A. Matthews, Lan Cheng, Ajith Perera, Peter G. Szalay
Article
Chemistry, Physical
Alexis Antoinette Ann Delgado, Daniel Sethio, Devin Matthews, Vytor Oliveira, Elfi Kraka
Summary: This study introduces a quantitative measure of the intrinsic strength of C equivalent to C, C=C, and C-C bonds for a variety of substituted hydrocarbon systems based on vibrational spectroscopy. Through calculations of local mode force constants and derivation of related bond strength orders, quantitative measures of intrinsic bond strength were provided, along with analyses of the nature of these bonds and complement bond strength measures. The findings offer new guidelines for modulating C equivalent to C, C=C, and C-C bond strength and for the design of prospective pathways for bond cleavage reactions.