23 citations · 133 across the 20 of their papers we have counts for
5 papers · 1 filter
Empowering Neural Network-based Quantum Monte Carlo with Local Pseudopotentials
Weizhong Fu, Ryunosuke Fujimaru, Ruichen Li +9
Neural Network-based Quantum Monte Carlo (NNQMC), an emerging method for solving many-body quantum systems with high accuracy, has been mainly applied to small systems due to deman…
Diffusion Monte Carlo evaluation of disiloxane linearization barrier
Adie Tri Hanindriyo, Amit Kumar Singh Yadav, Tom Ichibha +3
The disiloxane molecule is a prime example of silicate compounds containing the Si-O-Si bridge. The molecule is of significant interest within the field of quantum chemistry, owing…
Ab initio evaluation of complexation energies for cyclodextrin drug inclusion complexes
Kenji Oqmhula, Kenta Hongo, Ryo Maezono +1
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion M…
Inconsistencies in ab initio evaluations of non-additive contributions of DNA stacking energies
Ken Sinkou Qin, Tom Ichibha, Kenta Hongo +1
We evaluated the non-additive contributions of the inter-molecular interactions in B-DNA stacking by using diffusion Monte Carlo methods with fixed node approximations (FNDMC). For…
New Insight into the Ground State of FePc: A Diffusion Monte Carlo Study
Tom Ichibha, Zhufeng Hou, Kenta Hongo +1
We have applied DMC to evaluate relative stability of the possible electronic configurations of an isolated FePc under symmetry, considering some fixed nodes generated fro…