A. Benali

activity

20162026

most citedEmbracing a new era of highly efficient and productive quantum Monte Carlo simulations

7 citations · 12 across the 11 of their papers we have counts for

collaborators

Showing 2017Show all

3 papers · 1 filter

physics.chem-ph2017★ 2 cited

Benchmarks and reliable DFT results for spin-crossover complexes

Suhwan Song, Min-Cheol Kim, Eunji Sim +3

DFT is used throughout nanoscience, especially when modeling spin-dependent properties that are important in spintronics. But standard quantum chemical methods (both CCSD(T) and se…

cs.DC2017★ 7 cited

Embracing a new era of highly efficient and productive quantum Monte Carlo simulations

Amrita Mathuriya, Ye Luo, Raymond C. Clay +3

QMCPACK has enabled cutting-edge materials research on supercomputers for over a decade. It scales nearly ideally but has low single-node efficiency due to the physics-based abstra…

cond-mat.mtrl-sci2017★ 1 cited

The Nature of Interlayer Binding and Stacking of $s p$ - $s p^{2}$ Hybridized Carbon Layers: A Quantum Monte Carlo Study

Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee +3

$α$ -graphyne is a two-dimensional sheet of $s p$ - $s p^{2}$ hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridize…

Benchmarks and reliable DFT results for spin-crossover complexes

Embracing a new era of highly efficient and productive quantum Monte Carlo simulations

The Nature of Interlayer Binding and Stacking of sp-sp2 Hybridized Carbon Layers: A Quantum Monte Carlo Study

The Nature of Interlayer Binding and Stacking of $s p$ - $s p^{2}$ Hybridized Carbon Layers: A Quantum Monte Carlo Study