12 papers
Orbital-Optimized Quasi-Variational Distinguishable Cluster Doubles Method
Fangcheng Wu, Daniel Kats
We present the orbital-optimized quasi-variational distinguishable cluster doubles (OQVDCD) method, obtained by applying the distinguishable cluster (DC) approximation to orbital-o…
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…
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…
Application of the aperiodic defect model to a negatively charged monovacancy in phosphorene
Charlotte Rickert, Lily Barta, Ernst-Christian Flach +2
We apply the recently introduced aperiodic defect model (ADM) to a negatively charged monovacancy in a phosphorene monolayer. In contrast to conventional supercell approaches, the…
A Transcorrelated Wave-Function Framework for Solids: An Application to Bulk and Defected Silicon
Kristoffer Simula, Johannes Hauskrecht, Evelin Martine Corvid Christlmaier +4
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While emb…
Deterministic Optimisation of Jastrow Factors
Maria-Andreea Filip, Evelin M. C. Christlmaier, J. Philip Haupt +3
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in…