Article
Computer Science, Information Systems
Antonio Garrido
Summary: Data-driven AI is gaining importance, and a constraint programming formulation is proposed for learning action models in a data-driven manner. The formulation captures the essence of the action model and provides perfect precision through constraint propagation, which is a novelty in action model learning literature. Experimental results show that the amount of learned information is comparable or even better than state-of-the-art benchmarks.
INFORMATION SCIENCES
(2023)
Article
Computer Science, Information Systems
Yunxiao Du, Zichen Xu, Kanqi Zhang, Jie Liu, Christopher Stewart, Jiacheng Huang
Summary: This paper introduces a cost-effective mechanism called BW-Raft to enable elastic auto scaling in the Raft algorithm, which is used to maintain strong consistency across data replicas in the Cloud. BW-Raft extends Raft with secretary nodes and observer nodes, allowing for scalability and improved performance. The results show that BW-Raft reduces resource footprint increment and costs compared to Multi-Raft, and improves goodput of the SLO by 9X, offering an alternative for distributed service scaling out with strong consistency.
IEEE TRANSACTIONS ON CLOUD COMPUTING
(2023)
Article
Chemistry, Physical
Wenna Ai, Wei-Hai Fang, Neil Qiang Su
Summary: The short-range corrected reduced density matrix functional omega P22 is developed to utilize the advantages of functionals in KS-DFT and RDMFT without double-counting, outperforming other 1-RDM functionals in tests of thermochemistry, nonbonded interactions, and bond dissociation energy. Omega P22 shows less systematic error for systems involving fractional spins and can accurately predict the energies for different single and multiple bonds, filling a gap left by commonly used KS-DFT and RDMFT functionals.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2022)
Article
Computer Science, Artificial Intelligence
Yoni Birman, Shaked Hindi, Gilad Katz, Asaf Shabtai
Summary: Ensemble learning is a common technique that applies multiple learning models to the same task to improve classification accuracy. SPIREL is a novel cost-effective classification method that dynamically assigns different learning models and classification thresholds, showing high cost-effectiveness in large malware datasets.
INFORMATION FUSION
(2022)
Article
Biochemistry & Molecular Biology
Chaoyong He, Zhen Zhang, Youdan Zhang, Guoliang Wang, Chonglong Wang, Dahui Wang, Gongyuan Wei
Summary: This study used cost-effective substrates to produce high molecular weight pullulan, optimized the medium using response surface methodology and artificial neural network, and analyzed the physiological mechanism of changes in pullulan titer and molecular weight using different substrates. Economic analysis showed a significant decrease in cost for using soybean meal hydrolysate and corn steep liquor substrates, improving the competitiveness of pullulan in industrial applications.
INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES
(2021)
Article
Automation & Control Systems
Tsegaab Alemayehu Wagaye, Hyun-Sam Jung, Minsung Kim
Summary: This article introduces a highly efficient and inexpensive ripple-free resonant NPC dc-dc converter that does not require extra inductors. By utilizing the push-pull transformer itself and fixing the primary-side switching modulation at 0.5, the proposed converter achieves theoretically zero input current ripple. The resonant NPC structure significantly reduces voltage stress at the turn-OFF instant, allowing for the use of affordable low-voltage-rated active power components. A 1-kW experimental prototype was built and tested to validate the superior characteristics of the proposed converter.
IEEE TRANSACTIONS ON INDUSTRIAL ELECTRONICS
(2023)
Article
Nanoscience & Nanotechnology
Mahtab Farahpoor, Saeid Azizian
Summary: Nowadays, there is a global issue of water shortage, which has attracted widespread attention. The desalination of seawater using solar energy as a green and abundant energy source to produce fresh water is a sustainable and energy-efficient method that has been recently studied. In this research, carbon-coated sand was synthesized using low-cost and green materials (sand and sugar) and its performance as a photothermal material was investigated. The results showed that the carbonized sand had a good evaporation rate and efficiency under real sun irradiation and exhibited potential for use in green solar-driven water vaporization technology.
ACS APPLIED MATERIALS & INTERFACES
(2023)
Article
Nanoscience & Nanotechnology
Bofang Shi, Hang Li, Xiaojie Fu, Chengcheng Zhao, Mingtao Li, Maochang Liu, Wei Yan, Honghui Yang
Summary: This study reports a cost-effective Fe-PANI catalyst with high catalytic activity, stability, and adsorption performance. The catalyst was prepared via a simple impregnation process without pyrolysis. Experimental and theoretical results demonstrate that isolated -N= group sites in PANI can fasten Fe atoms through Fe-N coordination, leading to a high stability of Fe atoms and boosted degradation behavior of organics.
ACS APPLIED MATERIALS & INTERFACES
(2022)
Article
Computer Science, Hardware & Architecture
Nirmalya Mukhopadhyay, Babul P. Tewari
Summary: This research proposes a dynamic pricing model for IaaS cloud platforms to set a lower bound for cloud service pricing and calculate the variable cost of execution based on user requirements. An efficient cost analysis model is presented by considering all potential cost factors, and the results are validated through simulations.
JOURNAL OF SUPERCOMPUTING
(2023)
Article
Mechanics
Wei Sun, Tiejiong Lou, Mithila Achintha
Summary: This study proposes cost-effective and potentially more durable fillers combined with anchorages to improve traditional NSM FRP methods. Experimental results show that this method can fully utilize FRP reinforcements, and further mechanical enhancements can be achieved by distributing FRP material and using high-viscosity cement fillers.
COMPOSITE STRUCTURES
(2021)
Article
Computer Science, Interdisciplinary Applications
Zhuhan Jiang, Jiansheng Huang
Summary: This article discusses strategies and technological implementations for evaluating exams in order to prevent student plagiarism and collusion as much as possible, without burdening the teaching team. For vulnerable online, open-book, and nonproctored exams, it is proposed to limit the time for reading and answering each question and forbid returning to completed or expired questions to reduce the opportunity for potential plagiarism and collusion. The aim is to ensure efficient exam management that can be handled by the subject instructor(s), at least after initial development.
IEEE TRANSACTIONS ON LEARNING TECHNOLOGIES
(2022)
Article
Biochemistry & Molecular Biology
Jiri Czernek, Jiri Brus, Vladimira Czernekova
Summary: There is a growing interest in quantitatively predicting the intermolecular binding energy of large complexes. The domain-based local pair natural orbital (DLPNO) scheme is an important quantum chemical technique that can be used for such predictions. In this study, a DLPNO-based focal-point method is developed to obtain values that are close to the canonical CCSD(T)/CBS counterparts, allowing for routine checking of less expensive computational methods.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Chemistry, Multidisciplinary
Shao-Jun Xiong, Si-Jie Zhou, Hao-Hui Wang, Han-Min Wang, Xiao-Jun Shen, Shixin Yu, Hui Li, Lu Zheng, Jia-Long Wen, Tong-Qi Yuan, Run-Cang Sun
Summary: Blending lignin with industrial degradable polyester is a sustainable and economically competitive strategy for biodegradable plastic production. The miscibility of the composite remains a challenge, but the use of low molecular weight lignin with uniform structure and hydroxyl groups has been found to be completely miscible with the polyester. The plasticizing effect and mechanical performance of the composite film were significantly improved, making it a promising alternative to currently reported composite films.
Article
Computer Science, Information Systems
Bo Wu, Jinbiao Yan, Hui Lin
Summary: The study introduced a local linear-fitting-based MGWR (MGWR-LL) model, which automatically corrected for boundary effects, improved estimation accuracy, and outperformed MGWR-BF in terms of computational cost.
INTERNATIONAL JOURNAL OF GEOGRAPHICAL INFORMATION SCIENCE
(2022)
Article
Engineering, Environmental
Aayushi Kundu, Nagaraj P. Shetti, Soumen Basu, Kakarla Raghava Reddy, Mallikarjuna N. Nadagouda, Tejraj M. Aminabhavi
Summary: This review highlights the widespread presence of microplastics (MPs) and nanoplastics (NPs) in the environment and their harmful effects on organisms and humans. It discusses sampling methods, identification techniques, and cost-effective treatment processes to mitigate plastic pollution and risk assessment.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Physical
Rahul Kumar Jinger, Heike Fliegl, Radovan Bast, Maria Dimitrova, Susi Lehtola, Dage Sundholm
Summary: The methodology developed allows for calculation, analysis, and visualization of nuclear magnetic shielding densities, estimating atomic contributions with a Becke partitioning scheme. These new features have been implemented in the GIMIC program and applied to study the nuclear magnetic shieldings in benzene and cyclobutadiene. The analysis of shielding densities reveals that diatropic and paratropic current-density fluxes play a role in determining shielding or deshielding contributions.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Goranka Bilalbegovic, Aleksandar Maksimovic, Lynne A. Valencic, Susi Lehtola
Summary: X-ray astronomy lacks high resolution spectra of interstellar dust analogues and molecules, hindering interstellar medium studies with upcoming X-ray missions. This study calculates the sulfur K edge X-ray absorption spectra, predicting the X-ray spectrum of CS to aid its detection by X-ray telescopes. The computational methods studied show qualitative agreement with experimental results, but quantitative agreement remains a challenge.
ACS EARTH AND SPACE CHEMISTRY
(2021)
Article
Chemistry, Physical
Evgeny Epifanovsky, Andrew T. B. Gilbert, Xintian Feng, Joonho Lee, Yuezhi Mao, Narbe Mardirossian, Pavel Pokhilko, Alec F. White, Marc P. Coons, Adrian L. Dempwolff, Zhengting Gan, Diptarka Hait, Paul R. Horn, Leif D. Jacobson, Ilya Kaliman, Jorg Kussmann, Adrian W. Lange, Ka Un Lao, Daniel S. Levine, Jie Liu, Simon C. McKenzie, Adrian F. Morrison, Kaushik D. Nanda, Felix Plasser, Dirk R. Rehn, Marta L. Vidal, Zhi-Qiang You, Ying Zhu, Bushra Alam, Benjamin J. Albrecht, Abdulrahman Aldossary, Ethan Alguire, Josefine H. Andersen, Vishikh Athavale, Dennis Barton, Khadiza Begam, Andrew Behn, Nicole Bellonzi, Yves A. Bernard, Eric J. Berquist, Hugh G. A. Burton, Abel Carreras, Kevin Carter-Fenk, Romit Chakraborty, Alan D. Chien, Kristina D. Closser, Vale Cofer-Shabica, Saswata Dasgupta, Marc de Wergifosse, Jia Deng, Michael Diedenhofen, Hainam Do, Sebastian Ehlert, Po-Tung Fang, Shervin Fatehi, Qingguo Feng, Triet Friedhoff, James Gayvert, Qinghui Ge, Gergely Gidofalvi, Matthew Goldey, Joe Gomes, Cristina E. Gonzalez-Espinoza, Sahil Gulania, Anastasia O. Gunina, Magnus W. D. Hanson-Heine, Phillip H. P. Harbach, Andreas Hauser, Michael F. Herbst, Mario Hernandez Vera, Manuel Hodecker, Zachary C. Holden, Shannon Houck, Xunkun Huang, Kerwin Hui, Bang C. Huynh, Maxim Ivanov, Adam Jasz, Hyunjun Ji, Hanjie Jiang, Benjamin Kaduk, Sven Kaehler, Kirill Khistyaev, Jaehoon Kim, Gergely Kis, Phil Klunzinger, Zsuzsanna Koczor-Benda, Joong Hoon Koh, Dimitri Kosenkov, Laura Koulias, Tim Kowalczyk, Caroline M. Krauter, Karl Kue, Alexander Kunitsa, Thomas Kus, Istvan Ladjanszki, Arie Landau, Keith Lawler, Daniel Lefrancois, Susi Lehtola, Run R. Li, Yi-Pei Li, Jiashu Liang, Marcus Liebenthal, Hung-Hsuan Lin, You-Sheng Lin, Fenglai Liu, Kuan-Yu Liu, Matthias Loipersberger, Arne Luenser, Aaditya Manjanath, Prashant Manohar, Erum Mansoor, Sam F. Manzer, Shan-Ping Mao, Aleksandr Marenich, Thomas Markovich, Stephen Mason, Simon A. Maurer, Peter F. McLaughlin, Maximilian F. S. J. Menger, Jan-Michael Mewes, Stefanie A. Mewes, Pierpaolo Morgante, J. Wayne Mullinax, Katherine J. Oosterbaan, Garrette Paran, Alexander C. Paul, Suranjan K. Paul, Fabijan Pavosevic, Zheng Pei, Stefan Prager, Emil Proynov, Adam Rak, Eloy Ramos-Cordoba, Bhaskar Rana, Alan E. Rask, Adam Rettig, Ryan M. Richard, Fazle Rob, Elliot Rossomme, Tarek Scheele, Maximilian Scheurer, Matthias Schneider, Nickolai Sergueev, Shaama M. Sharada, Wojciech Skomorowski, David W. Small, Christopher J. Stein, Yu-Chuan Su, Eric J. Sundstrom, Zhen Tao, Jonathan Thirman, Gabor J. Tornai, Takashi Tsuchimochi, Norm M. Tubman, Srimukh Prasad Veccham, Oleg Vydrov, Jan Wenzel, Jon Witte, Atsushi Yamada, Kun Yao, Sina Yeganeh, Shane R. Yost, Alexander Zech, Igor Ying Zhang, Xing Zhang, Yu Zhang, Dmitry Zuev, Alan Aspuru-Guzik, Alexis T. Bell, Nicholas A. Besley, Ksenia B. Bravaya, Bernard R. Brooks, David Casanova, Jeng-Da Chai, Sonia Coriani, Christopher J. Cramer, Gyorgy Cserey, A. Eugene DePrince, Robert A. DiStasio, Andreas Dreuw, Barry D. Dunietz, Thomas R. Furlani, William A. Goddard, Sharon Hammes-Schiffer, Teresa Head-Gordon, Warren J. Hehre, Chao-Ping Hsu, Thomas-C Jagau, Yousung Jung, Andreas Klamt, Jing Kong, Daniel S. Lambrecht, WanZhen Liang, Nicholas J. Mayhall, C. William McCurdy, Jeffrey B. Neaton, Christian Ochsenfeld, John A. Parkhill, Roberto Peverati, Vitaly A. Rassolov, Yihan Shao, Lyudmila Slipchenko, Tim Stauch, Ryan P. Steele, Joseph E. Subotnik, Alex J. W. Thom, Alexandre Tkatchenko, Donald G. Truhlar, Troy Van Voorhis, Tomasz A. Wesolowski, K. Birgitta Whaley, H. Lee Woodcock, Paul M. Zimmerman, Shirin Faraji, Peter M. W. Gill, Martin Head-Gordon, John M. Herbert, Anna Krylov
Summary: This article summarizes the technical advances in the fifth major release of the Q-Chem quantum chemistry program package, which includes developments since 2015. Q-Chem 5 features a variety of new many-body methods, core-level spectroscopy modeling tools, vibronic spectrum calculation methods, high-performance capabilities, and support for multithreaded parallelism. The software is continuously evolving with the support of an open teamware model and increasingly modular design, backed by a community of over 100 active academic developers.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Muhammad F. Kasim, Susi Lehtola, Sam M. Vinko
Summary: Automatic differentiation is a paradigm shift in scientific programming that simplifies calculations and reduces development time. It has fuelled the growth of machine learning techniques and is also proving valuable in quantum chemistry simulations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Susi Lehtola, Antti J. Karttunen
Summary: After years of waiting, computational chemistry has finally become more accessible to the masses. This article reviews the availability of free and open source software packages that offer a wide range of functionality, allowing students to perform reasonable modeling on their own devices. The use of FOSS software simplifies the installation and updating process, and also supports comprehensive teaching strategies.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2022)
Article
Chemistry, Physical
Vili-Taneli Salo, Rashid Valiev, Susi Lehtola, Theo Kurten
Summary: Recombination of peroxyl radicals is a pathway for the formation of peroxides in the atmosphere, which play a significant role in the formation of submicron aerosol particles. This study investigates the formation and decomposition of tetroxide intermediates, providing mechanistic insights for understanding the process of tetroxide formation. The results suggest that this mechanism can plausibly explain the formation of aerosol-relevant larger peroxides in the atmosphere.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Sebastian Schwalbe, Kai Trepte, Susi Lehtola
Summary: The study shows that current state-of-the-art density functional approximations exhibit large errors for excited states, with local density approximation (LDA) functionals showing the most systematic accuracy for 2p and 3d excited states. The best performance overall is observed with the global hybrid GGA functional, while the performance of DM21 is inconsistent.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Susi Lehtola, Miguel A. L. Marques
Summary: Density functional theory is widely used in computational studies in chemistry and materials science. However, there is a need to improve the numerical behavior of density functional approximations to ensure accurate and efficient calculations.
JOURNAL OF CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Shivesh Pathak, Ignacio Ema Lopez, Alex J. Lee, William P. Bricker, Rafael Lopez Fernandez, Susi Lehtola, Joshua A. Rackers
Summary: The HF theorem allows efficient force calculations for large systems using ML models for the electron density. However, the well-known Pulay force has hindered the general acceptance of the HF approach for atom-centered basis sets due to its significant error. This work demonstrates that by using an augmented Gaussian basis set for density functional calculations, the Pulay force can be suppressed and HF forces can be computed as accurately as analytical forces, enabling reliable geometry optimization and molecular dynamics simulations. These results provide a clear path for accurate and efficient simulation of large systems using ML densities and the HF theorem.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Susi Lehtola
Summary: Density functional calculations on atoms are used to determine accurate initial guesses and generate various types of pseudopotential approximations and efficient atomic-orbital basis sets. This study describes the implementation of the spherical symmetric densities for density functional approximations (DFAs) and discusses the importance of density thresholding. The results show that all the functionals studied in this work yield total energies converged to 0.1 mu Eh when densities smaller than 10-11a0-3 are screened out.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Giovanni Li Manni, Ignacio Fdez. Galvan, Ali Alavi, Flavia Aleotti, Francesco Aquilante, Jochen Autschbach, Davide Avagliano, Alberto Baiardi, Jie J. Bao, Stefano Battaglia, Letitia Birnoschi, Alejandro Blanco-Gonzalez, Sergey I. Bokarev, Ria Broer, Roberto Cacciari, Paul B. Calio, Rebecca K. Carlson, Rafael Carvalho Couto, Luis Cerdan, Liviu F. Chibotaru, Nicholas F. Chilton, Jonathan Richard Church, Irene Conti, Sonia Coriani, Juliana Cuellar-Zuquin, Razan E. Daoud, Nike Dattani, Piero Decleva, Coen de Graaf, Mickael G. Delcey, Luca De Vico, Werner Dobrautz, Sijia S. Dong, Rulin Feng, Nicolas Ferre, Michael Filatov (Gulak), Laura Gagliardi, Marco Garavelli, Leticia Gonzalez, Yafu Guan, Meiyuan Guo, Matthew R. Hennefarth, Matthew R. Hermes, Chad E. Hoyer, Miquel Huix-Rotllant, Vishal Kumar Jaiswal, Andy Kaiser, Danil S. Kaliakin, Marjan Khamesian, Daniel S. King, Vladislav Kochetov, Marek Krosnicki, Arpit Arun Kumaar, Ernst D. Larsson, Susi Lehtola, Marie-Bernadette Lepetit, Hans Lischka, Pablo Lopez Rios, Marcus Lundberg, Dongxia Ma, Sebastian Mai, Philipp Marquetand, Isabella C. D. Merritt, Francesco Montorsi, Maximilian Morchen, Artur Nenov, Vu Ha Anh Nguyen, Yoshio Nishimoto, Meagan S. Oakley, Massimo Olivucci, Markus Oppel, Daniele Padula, Riddhish Pandharkar, Quan Manh Phung, Felix Plasser, Gerardo Raggi, Elisa Rebolini, Markus Reiher, Ivan Rivalta, Daniel Roca-Sanjuan, Thies Romig, Arta Anushirwan Safari, Aitor Sanchez-Mansilla, Andrew M. Sand, Igor Schapiro, Thais R. Scott, Javier Segarra-Marti, Francesco Segatta, Dumitru-Claudiu Sergentu, Prachi Sharma, Ron Shepard, Yinan Shu, Jakob K. Staab, Tjerk P. Straatsma, Lasse Kragh Sorensen, Bruno Nunes Cabral Tenorio, Donald G. Truhlar, Liviu Ungur, Morgane Vacher, Valera Veryazov, Torben Arne Voss, Oskar Weser, Dihua Wu, Xuchun Yang, David Yarkony, Chen Zhou, J. Patrick Zobel, Roland Lindh
Summary: This article describes the developments of the open-source OpenMolcas chemistry software environment since spring 2020, focusing on the novel functionalities in the stable branch and interfaces with other packages. These developments cover a wide range of topics in computational chemistry and provide an overview of the chemical phenomena and processes that OpenMolcas can address.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Susi Lehtola
Summary: This study re-examines the determination of the regularized nuclear potential and finds errors in the original tabulations. Using a simple radial quadrature scheme, higher accuracy and normalization condition satisfaction can be achieved. Furthermore, the study shows that the regularized potential can accurately reproduce orbital energies and shapes even with small parameter values and can converge to sub-meV precision in specific cases.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Physical
Susi Lehtola
Summary: This article describes the implementation of atomic electronic structure calculations using numerical radial basis functions within the finite element method. The stability of the calculation method at small r is discussed, as well as the choice of shape functions. The performance of different shape functions is compared, and it is found that first-order Hermite interpolating polynomials perform well even with large numbers of nodes and nonuniform element grids. The implications of Hermite interpolating polynomials on calculations with meta-GGA functionals are also discussed, and issues with Minnesota functionals are identified.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Susi Lehtola, Miguel A. L. Marques
Summary: Density functional theory is a fundamental method in chemistry and materials science. However, the lack of reliable reference data has resulted in verification problems for novel density functional approximations (DFAs). This work aims to ensure the reproducibility of DFAs and proposes a common framework for verification and testing.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Thomas Bondo Pedersen, Susi Lehtola, Ignacio Fdez Galvan, Roland Lindh
Summary: This review provides an overview of the RI/DF and CD methods in electronic structure calculations, highlighting the close relationship between these two approaches. It traces the evolution and current state of the CD method, which offers not only a numerical procedure for handling ERIs, but also highly accurate approaches for generating auxiliary basis sets for the RI/DF approximation.
WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE
(2023)