Search Results - "Smith, James E. T"

Cheap and Near Exact CASSCF with Large Active Spaces by Smith, James E. T, Mussard, Bastien, Holmes, Adam A, Sharma, Sandeep

“…We use the recently developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active space solver to perform multiconfiguration…”
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UV Spectra of Tris(2,2′-bipyridine)–M(II) Complex Ions in Vacuo (M = Mn, Fe, Co, Ni, Cu, Zn) by Xu, Shuang, Smith, James E. T, Weber, J. Mathias

“…We present electronic spectra in the π–π* region of a series of tris­(bpy)–M­(II) complex ions (bpy = 2,2′-bipyridine; M = Mn, Fe, Co, Ni, Cu, Zn) in vacuo for…”
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Electronic Spectra of Tris(2,2′-bipyridine)-M(II) Complex Ions in Vacuo (M = Fe and Os) by Xu, Shuang, Smith, James E. T, Gozem, Samer, Krylov, Anna I, Weber, J. Mathias

“…We measured the electronic spectra of mass-selected [M­(bpy)3]2+ (M = Fe and Os, bpy = 2,2′-bipyridine) ions in vacuo by photodissociation spectroscopy of…”
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Hydration of a Binding Site with Restricted Solvent Access: Solvatochromic Shift of the Electronic Spectrum of a Ruthenium Polypyridine Complex, One Molecule at a Time by Xu, Shuang, Smith, James E. T, Weber, J. Mathias

“…We report the electronic spectra of mass selected [(bpy)­(tpy)­Ru–OH2]2+·(H2O) n clusters (bpy = 2,2′-bipyridine, tpy =2,2′:6′2″-terpyridine, n = 0–4) in the…”
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Ligand Influence on the Electronic Spectra of Dicationic Ruthenium-Bipyridine-Terpyridine Complexes by Xu, Shuang, Smith, James E. T, Weber, J. Mathias

“…We report electronic spectra of a series of ruthenium polypyridine complexes of the form [(trpy)­(bipy)RuII–L]2+ (bipy = 2,2′-bipyridine and trpy =…”
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Volatile Etch Species Produced during Thermal Al2O3 Atomic Layer Etching by Clancey, Joel W, Cavanagh, Andrew S, Smith, James E. T, Sharma, Sandeep, George, Steven M

“…The thermal atomic layer etching (ALE) of Al2O3 can be achieved using sequential fluorination and ligand-exchange reactions. Although previous investigations…”
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Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification by Greene, Samuel M., Webber, Robert J., Smith, James E. T., Weare, Jonathan, Berkelbach, Timothy C.

“…We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast…”
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Near-Exact Nuclear Gradients of Complete Active Space Self-Consistent Field Wave Functions by Smith, James E. T, Lee, Joonho, Sharma, Sandeep

“…In this paper, we study the nuclear gradients of heat bath configuration interaction self-consistent field (HCISCF) wave functions and use them to optimize…”
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Full Configuration Interaction Excited-State Energies in Large Active Spaces from Subspace Iteration with Repeated Random Sparsification by Greene, Samuel M, Webber, Robert J, Smith, James E. T, Weare, Jonathan, Berkelbach, Timothy C

“…We present a stable and systematically improvable quantum Monte Carlo (QMC) approach to calculating excited-state energies, which we implement using our fast…”
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Cheap and near exact CASSCF with large active spaces by Smith, James E. T, Holmes, Adam A, Mussard, Bastien, Sharma, Sandeep

“…We use the recently-developed Heat-bath Configuration Interaction (HCI) algorithm as an efficient active-space solver to perform multi-configuration…”
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Volatile Etch Species Produced during Thermal Al 2 O 3 Atomic Layer Etching by Clancey, Joel W., Cavanagh, Andrew S., Smith, James E. T., Sharma, Sandeep, George, Steven M.

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NetKet: A machine learning toolkit for many-body quantum systems by Carleo, Giuseppe, Choo, Kenny, Hofmann, Damian, Smith, James E.T., Westerhout, Tom, Alet, Fabien, Davis, Emily J., Efthymiou, Stavros, Glasser, Ivan, Lin, Sheng-Hsuan, Mauri, Marta, Mazzola, Guglielmo, Mendl, Christian B., van Nieuwenburg, Evert, O’Reilly, Ossian, Théveniaut, Hugo, Torlai, Giacomo, Vicentini, Filippo, Wietek, Alexander

“…We introduce NetKet, a comprehensive open source framework for the study of many-body quantum systems using machine learning techniques. The framework is built…”
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NetKet: A Machine Learning Toolkit for Many-Body Quantum Systems by Carleo, Giuseppe, Choo, Kenny, Hofmann, Damian, Smith, James E. T, Westerhout, Tom, Alet, Fabien, Davis, Emily J, Efthymiou, Stavros, Glasser, Ivan, Lin, Sheng-Hsuan, Mauri, Marta, Mazzola, Guglielmo, Mendl, Christian B, van Nieuwenburg, Evert, O'Reilly, Ossian, Théveniaut, Hugo, Torlai, Giacomo, Wietek, Alexander

“…SoftwareX 10, 100311 (2019) We introduce NetKet, a comprehensive open source framework for the study of many-body quantum systems using machine learning…”
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Recent developments in the PySCF program package by Sun, Qiming, Zhang, Xing, Banerjee, Samragni, Bao, Peng, Barbry, Marc, Blunt, Nick S, Bogdanov, Nikolay A, Booth, George H, Chen, Jia, Cui, Zhi-Hao, Eriksen, Janus Juul, Gao, Yang, Guo, Sheng, Hermann, Jan, Hermes, Matthew R, Koh, Kevin, Koval, Peter, Lehtola, Susi, Li, Zhendong, Liu, Junzi, Mardirossian, Narbe, McClain, James D, Motta, Mario, Mussard, Bastien, Pham, Hung Q, Pulkin, Artem, Purwanto, Wirawan, Robinson, Paul J, Ronca, Enrico, Sayfutyarova, Elvira, Scheurer, Maximilian, Schurkus, Henry F, Smith, James E. T, Sun, Chong, Sun, Shi-Ning, Upadhyay, Shiv, Wagner, Lucas K, Wang, Xiao, White, Alec, Whitfield, James Daniel, Williamson, Mark J, Wouters, Sebastian, Yang, Jun, Yu, Jason M, Zhu, Tianyu, Berkelbach, Timothy C, Sharma, Sandeep, Sokolov, Alexander, Chan, Garnet Kin-Lic

“…J. Chem. Phys. 153, 024109 (2020) PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of…”
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Robust estimation of the intrinsic dimension of data sets with quantum cognition machine learning by Candelori, Luca, Abanov, Alexander G, Berger, Jeffrey, Hogan, Cameron J, Kirakosyan, Vahagn, Musaelian, Kharen, Samson, Ryan, Smith, James E. T, Villani, Dario, Wells, Martin T, Xu, Mengjia

“…We propose a new data representation method based on Quantum Cognition Machine Learning and apply it to manifold learning, specifically to the estimation of…”
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