Roadmap on Electronic Structure Codes in the Exascale Era

Authors: Gavini, Vikram, Baroni, Stefano, Blum, Volker, Bowler, David R., Buccheri, Alexander, Chelikowsky, James R., Das, Sambit, Dawson, William, Delugas, Pietro, Dogan, Mehmet, Draxl, Claudia, Galli, Giulia, Genovese, Luigi, Giannozzi, Paolo, Giantomassi, Matteo, Gonze, Xavier, Govoni, Marco, Gulans, Andris, Gygi, François, Herbert, John M., Kokott, Sebastian, Kühne, Thomas D., Liou, Kai-Hsin, Miyazaki, Tsuyoshi, Motamarri, Phani, Nakata, Ayako, Pask, John E., Plessl, Christian, Ratcliff, Laura E., Richard, Ryan M., Rossi, Mariana, Schade, Robert, Scheffler, Matthias, Schütt, Ole, Suryanarayana, Phanish, Torrent, Marc, Truflandier, Lionel, Windus, Theresa L., Xu, Qimen, Yu, Victor W. -Z., Perez, Danny

Subject Terms: Condensed Matter - Materials Science, Physics - Computational Physics

Access URL: http://arxiv.org/abs/2209.12747

DFT-based investigation of solvation of Nd(III)/Yb(III) cations in room-temperature ionic-liquid

Authors: Ash, Tamalika, Windus, Theresa L.

Source: In Journal of Molecular Liquids 1 January 2024 393

Solvent Phase Optimizations Improve Correlations with Experimental Stability Constants for Aqueous Lanthanide Complexes

Authors: García Alejo, Andrés, De Silva, Nuwan, Liu, Yichen, Windus, Theresa L., Pérez García, Marilú

Source: Solvent extraction and ion exchange. 41(2):241-251

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100177144238.0x000001&indx=1&recIds=ETOCvdc_100177144238.0x000001

CMaize: Simplifying inter-package modularity from the build up.

Authors: Crandall, Zachery^1,2 (AUTHOR), Windus, Theresa L.^1,2 (AUTHOR), Richard, Ryan M.^1,2 (AUTHOR) rrichard@ameslab.gov

Source: Journal of Chemical Physics. 3/7/2024, Vol. 160 Issue 9, p1-20. 20p.

Subject Terms: *INTEGRATED software, *ARCHITECTURAL design, *WRITING processes

Rxn Rover: automation of chemical reactions with user-friendly, modular softwareElectronic supplementary information (ESI) available. See DOI: 10.1039/d1re00265a

Authors: Crandall, Zachery, Basemann, Kevin, Qi, Long, Windus, Theresa L.

Source: Reaction chemistry & engineering. 7(2):416-428

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100140086247.0x000001&indx=1&recIds=ETOCvdc_100140086247.0x000001

Load Balancing of Dynamical Nucleation Theory Monte Carlo Simulations through Resource Sharing Barriers

Authors: Arafat, Humayun, Sadayappan, P., Dinan, James, Krishnamoorthy, Sriram, Windus, Theresa L.

Source: 2012 IEEE 26th International Parallel and Distributed Processing Symposium Parallel & Distributed Processing Symposium (IPDPS), 2012 IEEE 26th International. :285-295 May, 2012

Relation: 2012 IEEE International Symposium on Parallel & Distributed Processing (IPDPS)

Prediction of stability constants of metal–ligand complexes by machine learning for the design of ligands with optimal metal ion selectivity.

Authors: Zahariev, Federico, Ash, Tamalika, Karunaratne, Erandika, Stender, Erin, Gordon, Mark S., Windus, Theresa L., Pérez García, Marilú

Source: Journal of Chemical Physics; 1/28/2024, Vol. 160 Issue 4, p1-13, 13p

Achieving performance portability in Gaussian basis set density functional theory on accelerator based architectures in NWChemEx

Authors: Williams-Young, David B., Bagusetty, Abhishek, de Jong, Wibe A., Doerfler, Douglas, van Dam, Hubertus J.J., Vázquez-Mayagoitia, Álvaro, Windus, Theresa L., Yang, Chao

Source: In Parallel Computing December 2021 108

Projector‐Based Quantum Embedding Study of Iron Complexes.

Authors: Waldrop, Jonathan M.¹, jwaldrop@ameslab.gov, Panyala, Ajay², Mejia‐Rodriguez, Daniel², Windus, Theresa L.^1,3, Govind, Niranjan^2,4

Source: Journal of Computational Chemistry; 1/30/2025, Vol. 46 Issue 3, p1-7, 7p

DFT investigation of the impact of inner-sphere water molecules on RE nitrate binding to internal pore and external surface of MCM-22.

Authors: Ash, Tamalika, Han, Yong, Evans, James W., Windus, Theresa L.

Source: Physical Chemistry Chemical Physics (PCCP); 1/14/2025, Vol. 27 Issue 2, p897-904, 8p

Enhanced Nanostructure Dynamics on Au(111) with Adsorbed Sulfur due to Au−S Complex Formation

Authors: Spurgeon, Peter M., Liu, Da‐Jiang, Windus, Theresa L., Evans, James W., Thiel, Patricia A.

Source: Chemphyschem. 22(4):349-358

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100115843511.0x000001&indx=1&recIds=ETOCvdc_100115843511.0x000001

Computational Modeling of Diphosphine Oxide and Diglycolamide Ligand Complexation to Lanthanides and Extraction from Acidic Media

Authors: Poole, David, Zahariev, Federico, Del Viscio, Michael, Gordon, Mark S., Windus, Theresa L., Garcia, Marilu Perez

Source: ACS symposium series. 1388:347-364

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN630816620&indx=1&recIds=ETOCRN630816620

An Introduction to High Performance Computing and Its Intersection with Advances in Modeling Rare Earth Elements and Actinides

Authors: Penchoff, Deborah A., Valeev, Edward, Jagode, Heike, Luszczek, Piotr, Danalis, Anthony, Bosilca, George, Harrison, Robert J., Dongarra, Jack, Windus, Theresa L.

Source: ACS symposium series. 1388:3-54

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN630816474&indx=1&recIds=ETOCRN630816474

Rare Earth Elements and Critical Materials: Uses and Availability

Authors: Penchoff, Deborah A., Sims, Charles B., Windus, Theresa L.

Source: ACS symposium series. 1388:63-74

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCRN630816498&indx=1&recIds=ETOCRN630816498

Exascale applications : skin in the game

Authors: Alexander, Francis, Almgren, Ann, Bell, John, Bhattacharjee, Amitava, Chen, Jacqueline, Colella, Phil, Daniel, David, DeSlippe, Jack, Diachin, Lori, Draeger, Erik, Dubey, Anshu, Dunning, Thom, Evans, Thomas, Foster, Ian, Francois, Marianne, Germann, Tim, Gordon, Mark, Habib, Salman, Halappanavar, Mahantesh, Hamilton, Steven, Hart, William, Huang, Zhenyu (Henry), Hungerford, Aimee, Kasen, Daniel, Kent, Paul R. C., Kolev, Tzanio, Kothe, Douglas B., Kronfeld, Andreas, Luo, Ye, Mackenzie, Paul, McCallen, David, Messer, Bronson, Mniszewski, Sue, Oehmen, Chris, Perazzo, Amedeo, Perez, Danny, Richards, David, Rider, William J., Rieben, Rob, Roche, Kenneth, Siegel, Andrew, Sprague, Michael, Steefel, Carl, Stevens, Rick, Syamlal, Madhava, Taylor, Mark, Turner, John, Vay, Jean-Luc, Voter, Artur F., Windus, Theresa L., Yelick, Katherine

Source: Philosophical Transactions: Mathematical, Physical and Engineering Sciences, 2020 Mar 01. 378(2166), 1-31.

Access URL: https://www.jstor.org/stable/26917452

Distributed memory, GPU accelerated Fock construction for hybrid, Gaussian basis density functional theory.

Authors: Williams-Young, David B., Asadchev, Andrey, Popovici, Doru Thom, Clark, David, Waldrop, Jonathan, Windus, Theresa L., Valeev, Edward F., de Jong, Wibe A.

Source: Journal of Chemical Physics; 6/21/2023, Vol. 158 Issue 23, p1-19, 19p

Subject Terms: DENSITY functional theory, GRAPHICS processing units, ATOMIC orbitals, SUPERCOMPUTERS, DISTRIBUTED algorithms, ELECTRONIC structure

Company/Entity: NVIDIA Corp.

PluginPlay: Enabling exascale scientific software one module at a time.

Authors: Richard, Ryan M., Keipert, Kristopher, Waldrop, Jonathan, Keçeli, Murat, Williams-Young, David, Bair, Raymond, Boschen, Jeffery, Crandall, Zachery, Gasperich, Kevin, Mahmud, Quazi Ishtiaque, Panyala, Ajay, Valeev, Edward, van Dam, Hubertus, de Jong, Wibe A., Windus, Theresa L.

Source: Journal of Chemical Physics; 5/14/2023, Vol. 158 Issue 18, p1-21, 21p

Subject Terms: INTEGRATED software, COMPUTATIONAL chemistry, SCIENCE projects, COMPUTER software

Company/Entity: UNITED States. Dept. of Energy

POSTER: Utilizing dataflow-based execution for coupled cluster methods

Authors: McCraw, Heike, Danalis, Anthony, Herault, Thomas, Bosilca, George, Dongarra, Jack, Kowalski, Karol, Windus, Theresa L.

Source: 2014 IEEE International Conference on Cluster Computing (CLUSTER) Cluster Computing (CLUSTER), 2014 IEEE International Conference on. :296-297 Sep, 2014

Relation: 2014 IEEE International Conference On Cluster Computing (CLUSTER)

Rationally designed rare earth separation by selective oxalate solubilizationElectronic supplementary information (ESI) available: Detailed experimental procedures and characterization (IR, PXRD and Raman spectra, TG/DSC) of representative compounds, crystallographic information L1, L2·2H2O, 1–12 and computational studies. CCDC 1554317 (L1), 1554318 (L2·2H2O), 1554319–1554329 (1–12), unit cell data for 4. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/d0cc02270e

Authors: Prodius, Denis, Klocke, Matthew, Smetana, Volodymyr, Alammar, Tarek, Perez Garcia, Marilu, Windus, Theresa L., Nlebedim, Ikenna C., Mudring, Anja-Verena

Source: Chemical communications. 56(77):11386-11389

Availability: http://explore.bl.uk/primo_library/libweb/action/display.do?tabs=detailsTab&gathStatTab=true&ct=display&fn=search&doc=ETOCvdc_100108003230.0x000001&indx=1&recIds=ETOCvdc_100108003230.0x000001

Stability of M3S3 complexes on fcc M(111) surfaces: M = Au, Ag, Cu, and Ni

Authors: Liu, Da-Jiang, Lee, Jiyoung, Windus, Theresa L., Thiel, Patricia A., Evans, James W.

Source: In Surface Science October 2018 676:2-8