66 citations · 231 across the 11 of their papers we have counts for
6 papers · 1 filter
Atomic forces by quantum Monte Carlo: application to phonon dispersion calculation
Kousuke Nakano, Tommaso Morresi, Michele Casula +2
We report the first successful application of the {\it ab initio} quantum Monte Carlo (QMC) framework to a phonon dispersion calculation. A full phonon dispersion of diamond is suc…
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-based Interface Modeling and Statistical Analysis for Estimate of the Water Contact Angle on a Metallic Cu(111) Surface
Takahiro Murono, Kenta Hongo, Kousuke Nakano +1
Controlling the water contact angle on a surface is important for regulating its wettability in industrial applications, which involves developing ab initio prediction scheme of ac…
Feature space of XRD patterns constructed by auto-encorder
Keishu Utimula, Masao Yano, Hiroyuki Kimoto +3
It would be a natural expectation that only major peaks, not all of them, would make an important contribution to the characterization of the XRD pattern. We developed a scheme tha…
TurboRVB: a many-body toolkit for {\it ab initio} electronic simulations by quantum Monte Carlo
Kousuke Nakano, Claudio Attaccalite, Matteo Barborini +9
TurboRVB is a computational package for {\it ab initio} Quantum Monte Carlo (QMC) simulations of both molecular and bulk electronic systems. The code implements two types of well e…
General correlated geminal ansatz for electronic structure calculations: exploiting Pfaffians in place of determinants
Claudio Genovese, Tomonori Shirakawa, Kousuke Nakano +1
We propose here a single Pfaffian correlated variational ansatz, that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar co…