8 citations · 10 across the 3 of their papers we have counts for
4 papers
Stress-based structure optimization for a range-separated hybrid van der Waals density functional
Per Hyldgaard, Yunqi Shao, Raul Quintero-Monsebaiz +1
Complex matter, often partly soft and pliable, is the generic form of material systems. We must therefore generally call on density functional theory (DFT) to first predict the ato…
Nature of frontier quasi-particle states in nitrogen-base systems
Raul Quintero-Monsebaiz, Per Hyldgaard, Elsebeth Schröder
Understanding photophysical properties of DNA is important: It can help us elucidate and probe the impact of charges and free radicals in the cellular environment. For example, a p…
Quasiparticle states of hexagonal BN: A van der Waals density functional study
Raul Quintero-Monsebaiz, Per Hyldgaard
We compute and track the impact of truly nonlocal-correlation effects on the quasi-particle (QP) band-structure of hexagonal boron-nitride (h-BN) systems. To that end, we start wit…
Natural orbital functional for spin-polarized periodic systems
Raul Quintero-Monsebaiz, Ion Mitxelena, Mauricio Rodríguez-Mayorga +2
Natural orbital functional theory is considered for systems with one or more unpaired electrons. An extension of the Piris natural orbital functional (PNOF) based on electron pairi…