Výsledky vyhledávání - "Tiwari, Subodh"

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Robust and effective ab initio molecular dynamics simulations on the GPU cloud infrastructure using the Schr\'odinger Materials Science Suite

Autor: Fonari, Alexandr, Agarwal, Garvit, Tiwari, Subodh C., Brock, Casey N., Gavartin, Jacob, Halls, Mathew D.

Publikováno v: Comput. Mater. Sci., 244, 113188 (2024)

Ab initio Born-Oppenheimer molecular dynamics (AIMD) is a valuable method for simulating physico-chemical processes of complex systems, including reactive systems, and for training machine learning models and force fields. Speed and stability issues

Externí odkaz: http://arxiv.org/abs/2406.17510

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Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics

Autor: Mishra, Ankit, Chen, Lihua, Li, ZongZe, Nomura, Ken-ichi, Krishnamoorthy, Aravind, Fukushima, Shogo, Tiwari, Subodh C., Kalia, Rajiv K., Nakano, Aiichiro, Ramprasad, Rampi, Sotzing, Greg, Cao, Yang, Shimojo, Fuyuki, Vashishta, Priya

The increased energy and power density required in modern electronics poses a challenge for designing new dielectric polymer materials with high energy density while maintaining low loss at high applied electric fields. Recently, an advanced computat

Externí odkaz: http://arxiv.org/abs/2011.09571

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EZFF: Python Library for Multi-Objective Parameterization and Uncertainty Quantification of Interatomic Forcefields for Molecular Dynamics

Autor: Krishnamoorthy, Aravind, Mishra, Ankit, Kamal, Deepak, Hong, Sungwook, Nomura, Ken-ichi, Tiwari, Subodh, Nakano, Aiichiro, Kalia, Rajiv, Ramprasad, Rampi, Vashishta, Priya

Publikováno v: SoftwareX 13, 100663 (2021)

Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quantification of multiple empirical variables against one or more propert

Externí odkaz: http://arxiv.org/abs/2009.14470

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Differences in Sb2Te3 growth by pulsed laser and sputter deposition

Autor: Ning, Jing, Martinez, J. C., Momand, Jamo, Zhang, Heng, Tiwari, Subodh C., Shimojo, Fuyuki, Nakano, Aiichiro, Kalia, Rajiv K., Vashishta, Priya, Branicio, Paulo S., Kooi, Bart J., Simpson, Robert E.

High quality Van der Waals chalcogenides are important for phase change data storage, thermoelectrics, and spintronics. Using a combination of statistical design of experiments and density functional theory, we clarify how the out-of-equilibrium van

Externí odkaz: http://arxiv.org/abs/2009.05957

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Growth kinetics and atomistic mechanisms of native oxidation of ZrS$_x$Se$_{2-x}$ and MoS$_2$ crystals

Autor: Jo, Seong Soon, Singh, Akshay, Yang, Liqiu, Tiwari, Subodh C., Hong, Sungwook, Krishnamoorthy, Aravind, Sales, Maria Gabriela, Oliver, Sean M., Fox, Joshua, Cavalero, Randal L., Snyder, David W., Vora, Patrick M., McDonnell, Stephen J., Vashishta, Priya, Kalia, Rajiv K., Nakano, Aiichiro, Jaramillo, Rafael

A thorough understanding of native oxides is essential for designing semiconductor devices. Here we report a study of the rate and mechanisms of spontaneous oxidation of bulk single crystals of ZrS$_x$Se$_{2-x}$ alloys and MoS$_2$. ZrS$_x$Se$_{2-x}$

Externí odkaz: http://arxiv.org/abs/2007.00117

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