Publications 2024
M.J. Willatt, A. Alavi
The direct role of nuclear motion in spin-orbit coupling in strongly correlated spin systems
J. Chem. Phys. 160, 234103 (2024)
Abhishek Grewal, Christopher C. Leon, Klaus Kuhnke, Klaus Kern, and Olle Gunnarsson
Scanning Tunneling Microscopy for Molecules: Effects of Electron Propagation into Vacuumn
ACS Nano 18, 12158-12167 (2024)
Seyed Mohammadreza Hosseini, Ali Alavi, Pablo López Rios
X marks the spot: Accurate energies from intersecting extrapolations of continuum quantum Monte Carlo data
J. Chem. Phys. 160, 194104 (2024)
Werner Dobrautz, Igor O. Sokolov, Ke Liao, Pablo López Rios, Martin Rahm, Ali Alavi and Ivano Tavernelli
Toward Real Chemical Accuracy on Current Quantum Hardware Through the Transcorrelated Method
Journal of chemical Theory and Computation 2024
Maru Song, Ali Alavi, Giovanni Li Manni
Permutation Symmetry in Spin Adapted Many-Body Wave Functions
Faraday Discussions (2024)
Thomas Schraivogel and Daniel Kats
Two determinant distinguishable cluster
J. Chem. Phys. 160 (2024) 124109
D. Kats, E.M.C. Christlmaier, T. Schraivogel and A. Alavi
Orbital optimisation in xTC transcorrelated methods
Faraday Discussions (2024)
Arta A. Safari, Robert J. Anderson, and Giovanni Li Manni
Toward a Stochastic Complete Active Space Second-Order Perturbation Theory
J. Phys.Chem.A 2024,128, 281−291
A. Grewal, C.C. Leon, K. Kuhnke, K. Kern, O. Gunnarsson
Scanning tunneling Microscopy for Molecules:
Effects of Electron Propagation into Vacuum
arXiv 2401.14937 (Jan. 2024)