5 papers
Data-driven Design of Metal-Organic Frameworks with Tunable Negative Thermal Expansion
Prathami Divakar Kamath, Francesco Tavani, Alin Marin Elena +6
Materials with negative thermal expansion (NTE) are essential for applications requiring precise control of thermal expansion. Owing to their exceptional chemical tunability, flexi…
The impact of spurious imaginary phonon modes on thermal properties of Metal-organic Frameworks
Prathami Divakar Kamath, Kristin A. Persson
Metal-organic Frameworks (MOFs) have emerged as potential candidates for direct air capture (DAC) of green house gases and water. Thermal properties of MOFs, such as their heat cap…
AI4X Roadmap: Artificial Intelligence for the advancement of scientific pursuit and its future directions
Stephen G. Dale, Nikita Kazeev, Alastair J. A. Price +65
Artificial intelligence and machine learning are reshaping how we approach scientific discovery, not by replacing established methods but by extending what researchers can probe, p…
Estimating Trotter Approximation Errors to Optimize Hamiltonian Partitioning for Lower Eigenvalue Errors
Shashank G. Mehendale, Luis A. MartÃnez-MartÃnez, Prathami Divakar Kamath +1
Trotter approximation in conjunction with Quantum Phase Estimation can be used to extract eigen-energies of a many-body Hamiltonian on a quantum computer. There were several ways p…
Machine Learned Potential for High-Throughput Phonon Calculations of Metal-Organic Frameworks
Alin Marin Elena, Prathami Divakar Kamath, Théo Jaffrelot Inizan +3
Metal-organic frameworks (MOFs) are highly porous and versatile materials studied extensively for applications such as carbon capture and water harvesting. However, computing phono…