3 papers
physics.chem-ph2026
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…
cond-mat.mtrl-sci2025
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…
physics.chem-ph2025
Transcorrelated Theory with Pseudopotentials
Kristoffer Simula, Evelin Martine Corvid Christlmaier, Maria-Andreea Filip +4
The transcorrelated (TC) method performs a similarity transformation on the electronic Schrödinger equation via Jastrow factorization of the wave function. This has demonstrated s…