13 papers
Compression of virtual spaces in transcorrelated methods via singular value decomposition: application to the G2 set
Yifan Cheng, Kristoffer Simula, Johannes Hauskrecht +3
We introduce a new singular-value-decomposition-based scheme for constructing small virtual spaces out of large basis sets for transcorrelated (TC) calculations, termed SVD-TC. Thi…
Interpolative Separable Density-Fitting for Transcorrelated Hamiltonians
Ke Liao, Yifan Cheng, Werner Dobrautz +2
The transcorrelated (TC) method dramatically accelerates the convergence of correlated calculations toward the complete-basis-set (CBS) limit by folding a Jastrow correlator into t…
Full configuration interaction quantum Monte Carlo for accurate nuclear structure calculations: algorithms and calculation details
Rongzhe Hu, Furong Xu, Baishan Hu +1
Full configuration interaction quantum Monte Carlo (FCIQMC) is a stochastic many-body solver that has been widely applied to electronic, molecular, and condensed-matter systems. In…
An Additive Reference Correction Scheme for the Transcorrelated Method
Johannes Hauskrecht, Kristoffer Simula, Yifan Cheng +3
We introduce an additive reference correction for the transcorrelated (TC) method and its three-body mean-field approximation (xTC), to improve energy differences computed in small…
Full Configuration Interaction Quantum Monte Carlo for Accurate Nuclear Structure Calculations
Rongzhe Hu, Furong Xu, Baishan Hu +1
We introduce novel full configuration interaction quantum Monte Carlo (FCIQMC) as an accurate many-body solver for nuclear structure calculations. This stochas…
Nodal error behind discrepancies between coupled cluster and diffusion Monte Carlo in hydrogen-bonded systems
S. Lambie, P. López-RÃos, D. Kats +1
The small magnitude and long-range character of non-covalent interactions pose a significant challenge for computational quantum chemical and electronic-structure methods alike. St…