First principles physics-informed neural network for quantum wavefunctions and eigenvalue surfaces

1 code implementation • 8 Nov 2022 • Marios Mattheakis, Gabriel R. Schleder, Daniel T. Larson, Efthimios Kaxiras

Physics-informed neural networks have been widely applied to learn general parametric solutions of differential equations.

Modeling the effect of the vaccination campaign on the Covid-19 pandemic

no code implementations • 27 Aug 2021 • Mattia Angeli, Georgios Neofotistos, Marios Mattheakis, Efthimios Kaxiras

Population-wide vaccination is critical for containing the SARS-CoV-2 (Covid-19) pandemic when combined with restrictive and prevention measures.

LAN -- A materials notation for 2D layered assemblies

no code implementations • 8 Oct 2019 • Georgios A. Tritsaris, Yiqi Xie, Alexander M. Rush, Stephen Carr, Marios Mattheakis, Efthimios Kaxiras

Two-dimensional (2D) layered materials offer intriguing possibilities for novel physics and applications.

Materials Science

Angle-Dependent {\it Ab initio} Low-Energy Hamiltonians for a Relaxed Twisted Bilayer Graphene Heterostructure

1 code implementation • 31 Jul 2019 • Shiang Fang, Stephen Carr, Ziyan Zhu, Daniel Massatt, Efthimios Kaxiras

We present efficient angle-dependent low-energy Hamiltonians to describe the properties of the twisted bilayer graphene (tBLG) heterostructure, based on {\it ab initio} calculations of mechanical relxation and electronic structure.

Mesoscale and Nanoscale Physics

Derivation of Wannier orbitals and minimal-basis tight-binding hamiltonians for twisted bilayer graphene: a first-principles approach

1 code implementation • 14 Jul 2019 • Stephen Carr, Shiang Fang, Hoi Chun Po, Ashvin Vishwanath, Efthimios Kaxiras

Twisted bilayer graphene (TBLG) has emerged as an important platform for studying correlated phenomena, including unconventional superconductivity, in two-dimensional systems.

Strongly Correlated Electrons Mesoscale and Nanoscale Physics

Minimal model for low-energy electronic states of twisted bilayer graphene

1 code implementation • 10 Jan 2019 • Stephen Carr, Shiang Fang, Ziyan Zhu, Efthimios Kaxiras

We argue that the minimal model for the low-energy states of tBLG consists of ten bands, necessary to capture the changes in electronic states as a function of twist angle.

Mesoscale and Nanoscale Physics