Electronic Structure in Open Science II
FOCUS · G03 · ID: 1068034
Presentations
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MolSSI QCArchive - An Open-Source Platform for High-Throughput Generation, Analysis, and Sharing of Quantum Chemistry Data
ORAL · Invited
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Presenters
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Benjamin Pritchard
Molecular Sciences Software Institute, Virginia Tech, Molecular Sciences Software Institute/Virginia Tech
Authors
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Benjamin Pritchard
Molecular Sciences Software Institute, Virginia Tech, Molecular Sciences Software Institute/Virginia Tech
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Revisting Seminumerical Methods for Electronic Structure Calculations in the Age of Exascale Computing
ORAL
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Presenters
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David B Williams-Young
Lawrence Berkeley National Laboratory
Authors
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David B Williams-Young
Lawrence Berkeley National Laboratory
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NWChemEx: Designing a computational chemistry app store for the exascale era (and beyond)
ORAL · Invited
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Presenters
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Ryan M Richard
Ames National Laboratory and Iowa State University
Authors
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Ryan M Richard
Ames National Laboratory and Iowa State University
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Calculation of ionization potential of boron nitride clusters and quantum dots from iterative solution of the Dyson equation
ORAL
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Presenters
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Chandler D Martin
Syracuse University
Authors
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Arindam Chakraborty
Syracuse University
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Chandler D Martin
Syracuse University
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Large-scale quantum atomistic electrochemistry simulations
ORAL · Invited
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Publication: [1] The ONETEP linear-scaling density functional theory program. J. C. A. Prentice, J. Aarons, J. C. Womack, A. E. A. Allen, L. Andrinopoulos, L. Anton, R. A. Bell, A. Bhandari, G. A. Bramley, R. J. Charlton, R. J. Clements, D. J. Cole, G. Constantinescu, F. Corsetti, S. M.-M. Dubois, K. K. B. Duff, J. M. Escarti´n, A. Greco, Q. Hill, L. P. Lee, E. Linscott, D. D. O'Regan, M. J. S. Phipps, L. E. Ratcliff, A´. R. Serrano, E. W. Tait, G. Teobaldi, V. Vitale, N. Yeung, T. J. Zuehlsdorff, J. Dziedzic, P. D. Haynes, N. D. M. Hine, A. A. Mostofi, M. C. Payne, and C.-K. Skylaris. J. Chem. Phys. 152 (2020) 174111.
[2] Practical Approach to Large-Scale Electronic Structure Calculations in Electrolyte Solutions via Continuum-Embedded Linear-Scaling Density Functional Theory. J. Dziedzic, A. Bhandari, L. Anton, C. Peng, J. C. Womack, M. Famili, D. Kramer, and C.-K. Skylaris. J. Phys. Chem. C. 124 (2020) 7860-7872.
[3] Electronic structure calculations in electrolyte solutions: Methods for neutralization of extended charged interfaces. A. Bhandari, L. Anton, J. Dziedzic, C. Peng, D. Kramer, and C.-K. Skylaris. J. Chem. Phys. 153 (2020) 124101.
[4] Electrochemistry from first-principles in the grand canonical ensemble. A. Bhandari, C. Peng, J. Dziedzic, L. Anton, J. R. Owen, D. Kramer, and C.-K. Skylaris. J. Chem. Phys 155 (2021) 024114.
[5] Mechanism of Li nucleation at graphite anodes and mitigation strategies. C. Peng, A. Bhandari, J. Dziedzic, J. R. Owen, C.-K. Skylaris, and D. Kramer. J. Mater. Chem. A, 2021,9, 16798; Li nucleation on the graphite anode under potential control in Li-ion batteries. A. Bhandari, C. Peng, J. Dziedzic, J.R. Owen, D. Kramer, C.-K. Skylaris, J. Mater. Chem. A, 2022,10, 11426.Presenters
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Chris-Kriton Skylaris
University of Southampton (UK), The Faraday Institution (UK), University of Southampton
Authors
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Chris-Kriton Skylaris
University of Southampton (UK), The Faraday Institution (UK), University of Southampton
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High accuracy variational calculations of P<sup>e</sup> and D<sup>e </sup>states of small atoms using explicitly correlated Gaussian basis function
ORAL
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Presenters
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Toreniyaz Shomenov
Nazarbayev University
Authors
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Toreniyaz Shomenov
Nazarbayev University
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Sergiy Bubin
Nazarbayev University
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Describing the electronic structure of molecules in strong magnetic fields
ORAL · Invited
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Presenters
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Stella Stopkowicz
Saarland University
Authors
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Stella Stopkowicz
Saarland University
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