311 citations · 348 across the 6 of their papers we have counts for
6 papers
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…
Ehrenfest dynamics with localized atomic-orbital basis sets within the projector augmented-wave method
Vladimír Zobač, Mikael Kuisma, Ask Hjorth Larsen +2
Density functional theory with linear combination of atomic orbitals (LCAO) basis sets is useful for studying large atomic systems, especially when it comes to computationally high…
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…
Layer group classification of two-dimensional materials
Jingheng Fu, Mikael Kuisma, Ask Hjorth Larsen +3
The symmetry of a crystal structure with a three-dimensional (3D) lattice can be classified by one of the 230 space group types. For some types of crystals, e.g. crystalline films,…
Accurate Dielectric Response of Solids: Combining the Bethe-Salpeter Equation with the Random Phase Approximation
Amalie H. Søndersted, Mikael Kuisma, Jakob K. Svaneborg +2
The Bethe-Salpeter equation (BSE) can provide an accurate description of low-energy optical spectra of insulating crystals - even when excitonic effects are important. However, due…
Kohn-Sham potential with discontinuity for band gap materials
M. Kuisma, J. Ojanen, J. Enkovaara +1
We model a Kohn-Sham potential with a discontinuity at integer particle numbers derived from the GLLB approximation of Gritsenko et al. We evaluate the Kohn-Sham gap and the discon…