845 citations · 1.6k across the 14 of their papers we have counts for
Showing 2015Show all
2 papers · 1 filter
physics.chem-ph2015★ 24 cited
Accelerating Wave Function Convergence in Interactive Quantum Chemical Reactivity Studies
Adrian H. Mühlbach, Alain C. Vaucher, Markus Reiher
The inherently high computational cost of iterative self-consistent-field (SCF) methods proves to be a critical issue delaying visual and haptic feedback in real-time quantum chemi…
physics.comp-ph2015★ 28 cited
Real-time feedback from iterative electronic structure calculations
Alain C. Vaucher, Moritz P. Haag, Markus Reiher
Real-time feedback from iterative electronic structure calculations requires to mediate between the inherently unpredictable execution times of the iterative algorithm employed and…