4 papers
Towards "on-demand" van der Waals epitaxy with adaptive ensemble sampling atomistic workflows
Soumendu Bagchi, Ankita Biswas, Prasanna V. Balachandran +2
Traditional approaches to achieve targeted epitaxial growth involves exploring a vast parameter space of thermodynamical and kinetic drivers (e.g., temperature, pressure, chemical…
Electronic Structure Guided Inverse Design Using Generative Models
Shuyi Jia, Panchapakesan Ganesh, Victor Fung
The electronic structure of a material fundamentally determines its underlying physical, and by extension, its functional properties. Consequently, the ability to identify or gener…
Simulation of 24,000 Electrons Dynamics: Real-Time Time-Dependent Density Functional Theory (TDDFT) with the Real-Space Multigrids (RMG)
Jacek Jakowski, Wenchang Lu, Emil Briggs +4
We present the theory, implementation, and benchmarking of a real-time time-dependent density functional theory (RT-TDDFT) module within the RMG code, designed to simulate the elec…
A Panoramic View of MXenes via a New Design Strategy
Noah Oyeniran, Oyshee Chowdhury, Chongze Hu +11
Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from…