Zobrazeno 1 - 10
of 111
pro vyhledávání: '"Hegde, Vinay I."'
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:
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
Autor:
Aykol, Muratahan, Hegde, Vinay I., Hung, Linda, Suram, Santosh, Herring, Patrick, Wolverton, Chris, Hummelshøj, Jens S.
Publikováno v:
Nature Communications 10, 2018 (2019)
Assessing the synthesizability of inorganic materials is a grand challenge for accelerating their discovery using computations. Synthesis of a material is a complex process that depends not only on its thermodynamic stability with respect to others,
Externí odkaz:
http://arxiv.org/abs/1806.05772
Publikováno v:
Phys. Rev. X 8, 041021 (2018)
A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by predicting the
Externí odkaz:
http://arxiv.org/abs/1802.06900