TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods (English)
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- New search for: Nakano, Kousuke
- New search for: Kohulák, Oto
- New search for: Raghav, Abhishek
- New search for: Casula, Michele
- New search for: Sorella, Sandro
- New search for: Nakano, Kousuke
- New search for: Kohulák, Oto
- New search for: Raghav, Abhishek
- New search for: Casula, Michele
- New search for: Sorella, Sandro
In:
The Journal of Chemical Physics
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159
, 22
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21
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2023
- Article (Journal) / Electronic Resource
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Title:TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methods
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Additional title:Nakano et al.
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Contributors:Nakano, Kousuke ( author ) / Kohulák, Oto ( author ) / Raghav, Abhishek ( author ) / Casula, Michele ( author ) / Sorella, Sandro ( author )
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Published in:The Journal of Chemical Physics ; 159, 22 ; 21
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Publisher:
- New search for: AIP Publishing LLC
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Publication date:2023-12-14
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Size:21 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 159, Issue 22
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
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Electronic spectroscopy of gemcitabine and derivatives for possible dual-action photodynamic therapy applicationsAbdelgawwad, Abdelazim M. A. / Roca-Sanjuán, Daniel / Francés-Monerris, Antonio et al. | 2023
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Correlation between fragility and surface glass transition temperature of polymersMa, Zongyi / Nie, Haoran / Yan, Jinsong / Tsui, Ophelia K. C. et al. | 2023
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Hilbert space multireference coupled cluster tailored by matrix product statesDemel, Ondřej / Brandejs, Jan / Lang, Jakub / Brabec, Jiří / Veis, Libor / Legeza, Örs / Pittner, Jiří et al. | 2023
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Complex phase of the nonresonant background in sum frequency generation spectroscopyMatsuzaki, Korenobu / Yamaguchi, Shoichi / Tahara, Tahei et al. | 2023
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Spatially modulated interface states in a two-dimensional potential: Single-layer RbI on Ag(111)McDowell, Benjamin W. / Mills, Jon M. / Honda, Motoaki / Nazin, George V. et al. | 2023
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Ehrenfest modeling of cavity vacuum fluctuations and how to achieve emission from a three-level atomHsieh, Ming-Hsiu / Krotz, Alex / Tempelaar, Roel et al. | 2023
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Dissociation line and driving force for nucleation of the nitrogen hydrate from computer simulationAlgaba, Jesús / Torrejón, Miguel J. / Blas, Felipe J. et al. | 2023
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Diffusion quantum Monte Carlo study on magnesium clusters as large as nanoparticlesHuang, Zhiru / Wang, Zhifan / Zhou, Xiaojun / Wang, Fan et al. | 2023
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Complexes of photosensitive surfactant and fluorescent dye for light-induced manipulation of colloidsLópez de Guereñu, Anna / Lomadze, Nino / Santer, Svetlana et al. | 2023
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Recombination statistics of nonionic surfactant micelles at equilibriumKoide, Yusuke et al. | 2023
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Remote regulation on the hydration sites of adenine molecules via derivatizationDing, Yuanqi / Zhang, Chi / Xie, Lei / Xu, Wei et al. | 2023
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Temperature oscillations provide access to high-order physical aging harmonics of a glass forming meltMoch, Kevin / Böhmer, Roland / Gainaru, Catalin et al. | 2023
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2H and 13C nuclear spin relaxation unravels dynamic heterogeneities in deep eutectic solvents of ethylene glycol, glycerol, or urea with choline chlorideHinz, Yannik / Böhmer, Roland et al. | 2023
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A global 2A″ state potential energy surface for the Al (2P) + O2 () → AlO (2Σ+) + O (3P) reaction based on the doubly hybrid functional XYG3Chen, Jun / Wang, Fengyan / Xu, Xin et al. | 2023
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Toward determining amyloid fibril structures using experimental constraints from Raman spectroscopyHarper, Madeline / Nudurupati, Uma / Workman, Riley J. / Lakoba, Taras I. / Perez, Nicholas / Nelson, Delaney / Ou, Yangguang / Punihaole, David et al. | 2023
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Molecular structural dynamics in water–ethanol mixtures: Spectroscopy with polarized neutrons simultaneously accessing collective and self-diffusionMorbidini, Riccardo / Edkins, Robert M. / Devonport, Mark / Nilsen, Gøran / Seydel, Tilo / Edkins, Katharina et al. | 2023
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Large-scale molecular dynamics simulations of bubble collapse in water: Effects of system size, water model, and nitrogenChen, Jingyi L. / Prelesnik, Jesse L. / Liang, Buyun / Sun, Yangzesheng / Bhatt, Mrugank / Knight, Christopher / Mahesh, Krishnan / Siepmann, J. Ilja et al. | 2023
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TurboGenius: Python suite for high-throughput calculations of ab initio quantum Monte Carlo methodsNakano, Kousuke / Kohulák, Oto / Raghav, Abhishek / Casula, Michele / Sorella, Sandro et al. | 2023
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Toward understanding the mechanism of water dynamical onset on the material interfacesJin, Tan / Zhang, Qiang / Zhuang, Wei et al. | 2023
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Exact solution of a three-stage model of stochastic gene expression including cell-cycle dynamicsWang, Yiling / Yu, Zhenhua / Grima, Ramon / Cao, Zhixing et al. | 2023
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Exploring mechanical properties and failure mechanisms of aramid and PBO crystals through molecular dynamics simulationsYang, Hong-Li / Zhou, Ming / Li, Bing / Pei, Han-Wen / Sun, Yu-Wei / Lu, Zhong-Yuan / Sun, Zhao-Yan et al. | 2023
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Can a coarse-grained water model capture the key physical features of the hydrophobic effect?Ghosh, Kuntal / Loose, Timothy D. / Voth, Gregory A. et al. | 2023
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Shear banding in monodisperse polymer meltPeng, Fan / Cao, Renkuan / Nie, Cui / Xu, Tingyu / Li, Liangbin et al. | 2023
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How to extract kinetic information from Tafel analysis in electrocatalysisWu, Weixing / Lu, Qian / Li, Guangchao / Wang, Ying et al. | 2023
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Active motion of tangentially driven polymers in periodic array of obstaclesFazelzadeh, Mohammad / Di, Qingyi / Irani, Ehsan / Mokhtari, Zahra / Jabbari-Farouji, Sara et al. | 2023
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Correlation functions for confined wormlike chainsGard, Joel / Morrison, Greg et al. | 2023
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Δ-based composite models for calculating x-ray absorption and emission energiesZamani, Abdulrahman Y. / Hratchian, Hrant P. et al. | 2023
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Contracted description of driven degenerate multilevel quantum systemsXu, Xiangyu / Sun, Kewei / Gelin, Maxim F. / Zhao, Yang et al. | 2023
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Hydrogen-bond network in an equimolar acetic acid–water mixture as studied by neutron scattering and density functional theoryTrabelsi, Sahbi / Tlili, Mouadh / Hammami, Férid / Nasr, Salah / Bellissent-Funel, Marie-Claire / Darpentigny, Jacques et al. | 2023
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Assessing the dynamics of CO adsorption on Cu(110) using the vdW-DF2 functional and artificial neural networksGonzalez, Federico J. / Seminara, Giulia N. / López, Miranda I. / Lombardi, Juan M. / Ramos, Maximiliano / Tachino, Carmen A. / Martínez, Alejandra E. / Busnengo, H. Fabio et al. | 2023
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Influence of doping and solvent interactions on the electronic and capacitive properties of metal-supported graphene: A combined DFT and AIMD studyElshazly, Mohamed K. / Huzayyin, Ahmed / Dawson, Francis et al. | 2023
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Efficient Hartree–Fock exchange algorithm with Coulomb range separation and long-range density fittingSun, Qiming et al. | 2023
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Molecular photothermal effects, diffusion, and sample flow in time-resolved spectroscopy and microscopyCho, Minhaeng et al. | 2023
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Strong dual-channel nonreciprocal radiation with guided mode resonancesWu, Jun / Qing, Ye Ming et al. | 2023
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Studies of nonadiabatic dynamics in the singlet fission processes of pentacene dimer via tensor network methodPeng, Jiawei / Hu, Deping / Liu, Hong / Shi, Qiang / Bao, Peng / Lan, Zhenggang et al. | 2023
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Self-interaction correction schemes for non-collinear spin-density-functional theoryTancogne-Dejean, Nicolas / Lüders, Martin / Ullrich, Carsten A. et al. | 2023
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Revealing quasi-excitations in the low-density homogeneous electron gas with model exchange–correlation kernelsKaplan, Aaron D. / Ruzsinszky, Adrienn et al. | 2023
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Raman spectroscopy study of pressure-induced phase transitions in single crystal CuInP2S6Rao, Rahul / Conner, Benjamin S. / Jiang, Jie / Pachter, Ruth / Susner, Michael A. et al. | 2023
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Dispersion-corrected r2SCAN based double-hybrid functionalsWittmann, Lukas / Neugebauer, Hagen / Grimme, Stefan / Bursch, Markus et al. | 2023
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Probing chiral discrimination in biological systems using atomic force microscopy: The role of van der Waals and exchange interactionsKapon, Yael / Zhu, Qirong / Yochelis, Shira / Naaman, Ron / Gutierrez, Rafael / Cuniberti, Giannaurelio / Paltiel, Yossi / Mujica, Vladimiro et al. | 2023
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Strong electron correlation from partition density functional theoryShi, Yi / Shi, Yuming / Wasserman, Adam et al. | 2023
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Bound and autoionizing potential energy curves in the CH moleculeHvizdoš, Dávid / Forer, Joshua / Kokoouline, Viatcheslav / Greene, Chris H. et al. | 2023
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Analytic expressions for correlations in coarse-grained simple fluidsLuo, Siwei / Thachuk, Mark et al. | 2023
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Cross polarization from dipolar-order under magic angle spinning: The ADRF-CPMAS NMR experimentWolf, Tamar / Jayanthi, Sundaresan / Lupulescu, Adonis / Frydman, Lucio et al. | 2023
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Further extension of the Madrid-2019 force field: Parametrization of nitrate (N) and ammonium (N) ionsTrejos, Víctor M. / de Lucas, Marcos / Vega, Carlos / Blazquez, Samuel / Gámez, Francisco et al. | 2023
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Multidimensional uniform semiclassical instanton thermal rate theoryPollak, Eli et al. | 2023
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Structural and surface engineering promotes Zn-ion energy storage capability of commercial carbon clothLiu, Qiyu / Xu, Wei / Zheng, Dezhou / Wang, Fuxin / Wang, Yi / Lu, Xihong et al. | 2023
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Harmonic models and molecular dynamics simulations of isomorph behavior of Lennard-Jones fluids: Excess entropy and high temperature limiting behaviorHeyes, D. M. / Dini, D. / Pieprzyk, S. / Brańka, A. C. et al. | 2023