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pro vyhledávání: '"Hegde , Vinay"'
Phonons play a critical role in determining various material properties, but conventional methods for phonon calculations are computationally intensive, limiting their broad applicability. In this study, we present an approach to accelerate high-thro
Externí odkaz:
http://arxiv.org/abs/2407.09674
Autor:
Hegde, Vinay I., Peterson, Miroslava, Allec, Sarah I., Lu, Xiaonan, Mahadevan, Thiruvillamalai, Nguyen, Thanh, Kalahe, Jayani, Oshiro, Jared, Seffens, Robert J., Nickerson, Ethan K., Du, Jincheng, Riley, Brian J., Vienna, John D., Saal, James E.
Informatics-driven approaches, such as machine learning and sequential experimental design, have shown the potential to drastically impact next-generation materials discovery and design. In this perspective, we present a few guiding principles for ap
Externí odkaz:
http://arxiv.org/abs/2405.09897
Autor:
Allec, Sarah I., Lu, Xiaonan, Cassar, Daniel R., Nguyen, Xuan T., Hegde, Vinay I., Mahadevan, Thiruvillamalai, Peterson, Miroslava, Du, Jincheng, Riley, Brian J., Vienna, John D., Saal, James E.
Glasses form the basis of many modern applications and also hold great potential for future medical and environmental applications. However, their structural complexity and large composition space make design and optimization challenging for certain
Externí odkaz:
http://arxiv.org/abs/2403.10682
Autor:
Kavalsky, Lance, Hegde, Vinay I., Muckley, Eric, Johnson, Matthew S., Meredig, Bryce, Viswanathan, Venkatasubramanian
The implementation of automation and machine learning surrogatization within closed-loop computational workflows is an increasingly popular approach to accelerate materials discovery. However, the scale of the speedup associated with this paradigm sh
Externí odkaz:
http://arxiv.org/abs/2211.10533
Autor:
Åkesson, Torsten, Blinov, Nikita, Brand-Baugher, Lukas, Bravo, Cameron, Bryngemark, Lene Kristian, Butti, Pierfrancesco, Doglioni, Caterina, Dukes, Craig, Dutta, Valentina, Echenard, Bertrand, Ehrlich, Ralf, Eichlersmith, Thomas, Furmanski, Andrew, Greenstein, Chloe, Group, Craig, Gogate, Niramay, Hegde, Vinay, Herwig, Christian, Hitlin, David G., Hoang, Duc, Horoho, Tyler, Incandela, Joseph, Ketchum, Wesley, Krnjaic, Gordan, Li, Amina, Li, Shirley, Lin, Dexu, Mans, Jeremiah, Suarez, Cristina Mantilla, Masterson, Phillip, Meier, Martin, Middleton, Sophie, Moreno, Omar, Mullier, Geoffrey, Nelson, Timothy, Oyang, James, Pascadlo, Jessica, Pöttgen, Ruth, Prestel, Stefan, Pico, Luis Sarmiento, Schuster, Philip, Solt, Matthew, Tompkins, Lauren, Toro, Natalia, Tran, Nhan, Whitbeck, Andrew, Zhou, Kevin, Zichi, Laura
The constituents of dark matter are still unknown, and the viable possibilities span a vast range of masses. The physics community has established searching for sub-GeV dark matter as a high priority and identified accelerator-based experiments as an
Externí odkaz:
http://arxiv.org/abs/2203.08192
Autor:
Andersen, Casper W., Armiento, Rickard, Blokhin, Evgeny, Conduit, Gareth J., Dwaraknath, Shyam, Evans, Matthew L., Fekete, Ádám, Gopakumar, Abhijith, Gražulis, Saulius, Merkys, Andrius, Mohamed, Fawzi, Oses, Corey, Pizzi, Giovanni, Rignanese, Gian-Marco, Scheidgen, Markus, Talirz, Leopold, Toher, Cormac, Winston, Donald, Aversa, Rossella, Choudhary, Kamal, Colinet, Pauline, Curtarolo, Stefano, Di Stefano, Davide, Draxl, Claudia, Er, Suleyman, Esters, Marco, Fornari, Marco, Giantomassi, Matteo, Govoni, Marco, Hautier, Geoffroy, Hegde, Vinay, Horton, Matthew K., Huck, Patrick, Huhs, Georg, Hummelshøj, Jens, Kariryaa, Ankit, Kozinsky, Boris, Kumbhar, Snehal, Liu, Mohan, Marzari, Nicola, Morris, Andrew J., Mostofi, Arash, Persson, Kristin A., Petretto, Guido, Purcell, Thomas, Ricci, Francesco, Rose, Frisco, Scheffler, Matthias, Speckhard, Daniel, Uhrin, Martin, Vaitkus, Antanas, Villars, Pierre, Waroquiers, David, Wolverton, Chris, Wu, Michael, Yang, Xiaoyu
Publikováno v:
Sci Data 8, 217 (2021)
The Open Databases Integration for Materials Design (OPTIMADE) consortium has designed a universal application programming interface (API) to make materials databases accessible and interoperable. We outline the first stable release of the specificat
Externí odkaz:
http://arxiv.org/abs/2103.02068
Autor:
Annevelink, Emil, Kurchin, Rachel, Muckley, Eric, Kavalsky, Lance, Hegde, Vinay I., Sulzer, Valentin, Zhu, Shang, Pu, Jiankun, Farina, David, Johnson, Matthew, Gandhi, Dhairya, Dave, Adarsh, Lin, Hongyi, Edelman, Alan, Ramsundar, Bharath, Saal, James, Rackauckas, Christopher, Shah, Viral, Meredig, Bryce, Viswanathan, Venkatasubramanian
Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical materials
Externí odkaz:
http://arxiv.org/abs/2011.04426
Autor:
Hegde, Vinay I., Borg, Christopher K. H., del Rosario, Zachary, Kim, Yoolhee, Hutchinson, Maxwell, Antono, Erin, Ling, Julia, Saxe, Paul, Saal, James E., Meredig, Bryce
A central challenge in high throughput density functional theory (HT-DFT) calculations is selecting a combination of input parameters and post-processing techniques that can be used across all materials classes, while also managing accuracy-cost trad
Externí odkaz:
http://arxiv.org/abs/2007.01988
Autor:
Amsler, Maximilian, Ward, Logan, Hegde, Vinay I., Goesten, Maarten G., Yi, Xia, Wolverton, Chris
Publikováno v:
Phys. Rev. Materials 3, 035404 (2019)
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search guided by m
Externí odkaz:
http://arxiv.org/abs/1812.02708
Publikováno v:
Sci. Adv. 6, eaay5606 (2020)
One of the holy grails of materials science, unlocking structure-property relationships, has largely been pursued via bottom-up investigations of how the arrangement of atoms and interatomic bonding in a material determine its macroscopic behavior. H
Externí odkaz:
http://arxiv.org/abs/1808.10869