Publications (36)
GPAW: An open Python package for electronic-structure calculations
Jens Jørgen Mortensen, Ask Hjorth Larsen, Mikael Kuisma +44
We review the GPAW open-source Python package for electronic structure calculations. GPAW is based on the projector-augmented wave method and can solve the self-consistent density…
Strong long-wavelength electron-phonon coupling in TaNi(Se,S)
Zhibo Kang, Burak Gurlek, Weichen Tang +9
The search for intrinsic excitonic insulators (EI) has long been confounded by coexisting electron-phonon coupling in bulk materials. Although the ground state of an EI may be diff…
Terahertz parametric amplification as a reporter of exciton condensate dynamics
Sheikh Rubaiat Ul Haque, Marios H. Michael, Junbo Zhu +10
Condensates are a hallmark of emergence in quantum materials with superconductors and charge density wave as prominent examples. An excitonic insulator (EI) is an intriguing additi…
The quantum paraelectric phase of SrTiO from first principles
Dongbin Shin, Simone Latini, Christian Schäfer +4
We demonstrate how the quantum paraelectric ground state of SrTiO can be accessed via a microscopic approach based on density functional theory. At low temperature…
Dissociation of two-dimensional excitons in monolayer WSe2
Mathieu Massicotte, Fabien Vialla, Peter Schmidt +11
Two-dimensional (2D) semiconducting materials are promising building blocks for optoelectronic applications, many of which require efficient dissociation of excitons into free elec…
The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling
Fabio Caruso, Michael A. Sentef, Claudio Attaccalite +27
The exploration of ultrafast phenomena is a frontier of condensed matter research, where the interplay of theory, computation, and experiment is unveiling new opportunities for und…