66 citations · 576 across the 31 of their papers we have counts for
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Towards chemical accuracy using the Jastrow correlated antisymmetrized geminal power ansatz
Abhishek Raghav, Ryo Maezono, Kenta Hongo +2
Herein, we report accurate atomization energy calculations for 55 molecules in the Gaussian-2 (G2) set using lattice regularized diffusion Monte Carlo (LRDMC). We compare the Jastr…
Space-warp coordinate transformation for efficient ionic force calculations in quantum Monte Carlo
Kousuke Nakano, Abhishek Raghav, Sandro Sorella
Ab-initio quantum Monte Carlo (QMC) methods are a state-of-the-art computational approach to obtaining highly accurate many-body wave functions. Although QMC methods are widely use…
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…
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…
All-electron quantum Monte Carlo with Jastrow single determinant Ansatz: application to the sodium dimer
Kousuke Nakano, Ryo Maezono, Sandro Sorella
In this work, we report potential energy surfaces (PESs) of the sodium dimer calculated by variational (VMC) and lattice regularized diffusion Monte Carlo (LRDMC). The VMC calculat…