9 citations · 20 across the 14 of their papers we have counts for
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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…
Modular Construction of Jastrow Factors for the Transcorrelated Method
J. Philip Haupt, Maria-Andreea Filip, Evelin Martine Corvid Christlmaier +3
In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given…
Transcorrelated Theory for Transition Metal Atoms
Kristoffer Simula, Maria-Andreea Filip, Ali Alavi
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamilt…
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…
Transcorrelated Methods for Multireference Problems
J. Philip Haupt, Evelin M. C. Christlmaier, Pablo López Ríos +3
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure i…