358 citations · 2.5k across the 53 of their papers we have counts for
53 papers
Mapping domain junctions using 4D-STEM: toward controlled properties of epitaxially grown transition metal dichalcogenide monolayers
Djordje Dosenovic, Samuel Dechamps, Celine Vergnaud +10
Epitaxial growth has become a promising route to achieve highly crystalline continuous two-dimensional layers. However, high-quality layer production with expected electrical prope…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Complexity Reduction in Density Functional Theory: Locality in Space and Energy
William Dawson, Eisuke Kawashima, Laura E. Ratcliff +3
We present recent developments of the NTChem program for performing large scale hybrid Density Functional Theory calculations on the supercomputer Fugaku. We combine these developm…
Roadmap on Electronic Structure Codes in the Exascale Era
Vikram Gavini, Stefano Baroni, Volker Blum +38
Electronic structure calculations have been instrumental in providing many important insights into a range of physical and chemical properties of various molecular and solid-state…
Probing Disorder in 2CzPN using Core and Valence States
Nathalie K. Fernando, Martina Stella, William Dawson +4
Molecules which exhibit thermally activated delayed fluorescence (TADF) show great promise for use in efficient, environmentally-friendly OLEDs, and thus the design of new TADF emi…
Efficient extraction of resonant states in systems with defects
Ivan Duchemin, Luigi Genovese, Eloïse Letournel +2
We introduce a new numerical method to compute resonances induced by localized defects in crystals. This method solves an integral equation in the defect region to compute analytic…