3 papers
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
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non covalent interaction energies in the A24 dataset
S. Lambie, C. Rickert, D. Usvyat +2
Recent disagreement between state-of-the-art quantum chemical methods, coupled cluster with single, double and perturbative triples excitations and fixed-node diffusion Monte Carlo…
physics.chem-ph2024
Bottom-up approach to scalable growth of molecules capable of optical cycling
Guanming Lao, Taras Khvorost, Antonio Macias +10
Gas-phase molecules capable of repeatable, narrow-band spontaneous photon scattering are prized for direct laser cooling and quantum state detection. Recently, large molecules inco…