3 papers
cond-mat.mtrl-sci2026
Large-scale Integration of Experimental and Computational Data for 2D Materials
Mohammad A. Akhound, Tara M. Boland, Mikkel O. Sauer +19
The past decade has seen rapid growth in the number of experimentally realized two-dimensional (2D) materials with diverse chemical and physical properties. However, information on…
quant-ph2025
Quantum Computation of Electronic Structure with Projector Augmented-Wave Method and Plane Wave Basis Set
Aleksei V. Ivanov, Andrew Patterson, Marius Bothe +6
Quantum simulation of materials is a promising application area of quantum computers. To practically realize this promise, we must reduce quantum resources while maintaining accura…
cond-mat.mtrl-sci2025
Self-consistent layer-projected scissors operator for band structures of complex 2D van der Waals materials
Dario A. Leon, Mikael Kuisma, Mikkel Ohm Sauer +6
We introduce a computationally efficient method to calculate the quasiparticle (QP) band structure of general van der Waals (vdW) heterostructures. A layer-projected scissors (LAPS…