544 citations · 1.7k across the 20 of their papers we have counts for
20 papers
Unveiling the Zero-Phonon Line of the Boron Vacancy Center by Cavity Enhanced Emission
Chenjiang Qian, Viviana Villafañe, Martin Schalk +11
Negatively charged boron vacancies () in hexagonal boron nitride (hBN) exhibit a broad emission spectrum due to strong electron-phonon coupling and Jahn-Teller mixing of ele…
Lifetime effects and satellites in the photoelectron spectrum of tungsten metal
Curran Kalha, Laura E. Ratcliff, Julio J. Gutiérrez Moreno +10
Tungsten is an important and versatile transition metal and has a firm place at the heart of many technologies. A popular experimental technique for the characterisation of tungste…
Full operator preconditioning and the accuracy of solving linear systems
Stephan Mohr, Yuji Nakatsukasa, Carolina Urzúa-Torres
Unless special conditions apply, the attempt to solve ill-conditioned systems of linear equations with standard numerical methods leads to uncontrollably high numerical error. Ofte…
Towards Electronic Structure-Based Ab-Initio Molecular Dynamics Simulations with Hundreds of Millions of Atoms
Robert Schade, Tobias Kenter, Hossam Elgabarty +8
We push the boundaries of electronic structure-based \textit{ab-initio} molecular dynamics (AIMD) beyond 100 million atoms. This scale is otherwise barely reachable with classical…
Ranking the efficiency of gas hydrate anti agglomerants through molecular dynamic simulations
Stephan Mohr, Felix Hoevelmann, Jonathan Wylde +6
Using both computational and experimental methods, the capacity of four different surfactant molecules to inhibit the agglomeration of sII hydrate particles was assessed. The compu…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…