3 papers
physics.chem-ph2020
Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics
Ankit Mishra, Lihua Chen, ZongZe Li +11
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 lo…
physics.comp-ph2020
EZFF: Python Library for Multi-Objective Parameterization and Uncertainty Quantification of Interatomic Forcefields for Molecular Dynamics
Aravind Krishnamoorthy, Ankit Mishra, Deepak Kamal +7
Parameterization of interatomic forcefields is a necessary first step in performing molecular dynamics simulations. This is a non-trivial global optimization problem involving quan…
cond-mat.mtrl-sci2020
Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning
Pankaj Rajak, Aravind Krishnamoorthy, Ankit Mishra +3
Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified…