Publications 2026

 

Ilija Srpak, Michael J. Willatt, Stuart C. Althorpe, and Ali Alavi
Path integral molecular dynamics framework for spin-phonon systems
J. Chem. Phys. 165, 074115 (2026) – published online August 19 (2026)

S. Lambie, P. López Ríos, D. Kats, and A. Alavi
Nodal Error behind Discrepancies between Coupled Cluster and Diffusion Monte Carlo
J. Chem. Theory Comput. - published online July 20 (2026)

Luca Bonfirraro, Oskar Weser, Carmen J. Calzado, Vincent Robert, and Giovanni Li Manni
Stochastic Difference-Dedicated Configuration Interaction for Magnetic Exchange in Large Active Spaces
J. Chem. Theory Comput. - published online June 16 (2026)

Maru Song, Luca Bonfirraro, Ignacio Fdez. Galván, Roland Lindh, and Giovanni Li Manni
Spin-Adapted Restricted Open-Shell Hartree–Fock and Its Dynamic Correlation Extension
J. Chem. Theory Comput. – published online May 15 (2026)

Kristoffer Simula, Johannes Hauskrecht, Evelin Martine Corvid Christlmaier, Pablo López-Ríos, Daniel Kats, Denis Usvyat, and Ali Alavi
Transcorrelated wave-function framework for solids: An application to bulk and defected silicon
Phys. Rev. B 113, 195125 (2026)

J. Philip Haupt, Maria-Andreea Filip, Evelin Martine Corvid Christlmaier, Yifan Cheng, Johannes Hauskrecht, and Ali Alavi
Modular construction of Jastrow factors for the transcorrelated method
J. Chem. Phys. 164, 114107 (2026)

Hongjun Luo and Ali Alavi
Transcorrelated approach to the thermodynamic limit
Phys. Rev. B 113, 165146 (2026)