7 citations · 10 across the 3 of their papers we have counts for
4 papers
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…
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…
The Nature of Interlayer Binding and Stacking of - Hybridized Carbon Layers: A Quantum Monte Carlo Study
Hyeondeok Shin, Jeongnim Kim, Hoonkyung Lee +3
-graphyne is a two-dimensional sheet of - hybridized carbon atoms in a honeycomb lattice. While the geometrical structure is similar to that of graphene, the hybridize…
Quantum Monte Carlo analysis of a charge ordered insulating antiferromagnet: the TiO Magnéli phase
Anouar Benali, Luke Shulenburger, Jaron T. Krogel +3
The Magnéli phase TiO is an important transition metal oxide with a wide range of applications because of its interplay between charge, spin, and lattice degrees of freedom…