Publications 2025
Ilija Srpak, Michael J. Willatt, Stuart C. Althorpe, and Ali Alavi
Unveiling the scaling laws behind spin-phonon enhanced decorrelation in spin chains
Phys. Rev. B 112, 205132 (2025)
M.-A. Filip, E.M. Corvid Christlmaier, J.P. Haupt, D. Kats, P. López Ríos, A. Alavi
Deterministic Optimization of Jastrow Factors
J. Chem. Phys. 163, 084107 (2025)
J.P. Haupt, E.M. Corvid Christlmaier, P. López Ríos, N.A. Bogdanov, D. Kats, A. Alavi
Transcorrelated Methods for Multireference Problems
J. Chem. Phys. 163, 144113 (2025)
Luca Bonfirraro, Oskar Weser, Maru Song, and Giovanni Li Manni
Stochastic-SplitGAS: A Quantum Monte Carlo Multi-Reference Perturbation Theory Based on the Imaginery-Time Evolution of Effective Hamiltonians
Journal of Chemical Theory and Computation, published online Dec. 3 (2025)
Abhishek Grewal, Christopher C. Leon, and Olle Gunnarsson
Scanning Tunneling Microscopy for Molecules: Manipulating Electron Transport through the Conduction Gap by Varying the Buffer Layer
ACS Phys. Chem Au 5, 599-608 (2025)
Maru Song and Giovanni Li Manni
A Genetic Algorithm Approach for Compact Wave Function Representations in Spin-Adapted Bases
Journal of Chemical Theory and Computation (2025)
Kristoffer Simula, Maria-Andreea Filip, Ali Alavi
Transcorrelated Theory for transition-metal atoms
Phys. Rev. A 112, 032805 (2025)
S. Lambie, C. Rickert, D. Usvyat, A. Alavi, D. Kats
Benchmarking distinguishable cluster methods to platinum standard CCSDT(Q) non-covalent interaction energies in the A24 dataset
J. Chem. Phys. 163, 111101 (2025)
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio, Nikolay A. Bogdanov, Ali Alavi, Anastassia N. Alexandrova, Denis Usvyat
Aperiodic defects in periodic solids
J. Chem. Phys. 163, 084105 (2025)
Ke Liao
Energy-Filtered Excited States and Real-Time Dynamics serves in a contour integral
J. Chem. Theory Comput. 21, 12, 6074–6083 (2025)
Charlotte Rickert, Denis Usvyat, Daniel Kats
Tensor Decomposed Distinguishable Cluster. I. Triples Decomposition
J. Chem. Phys.163 10.1063/5.0268860 (2025)
K. Simula, E.M.Corvid Christlmaier, M.-A Filip. J.P. Haupt, D. Kats, P. Lopez-Rios, A. Alavi
Transcorrelated Theory with Pseudopotentials
Journal of Chemical Theory and Computation (2025)
Yilin Chen, Haoxiang Chen, Nikolay Bogdanov, Kuang Yu, Ali Alavi, Enge Wang, Ji Chen
Towards an accurate electronic structure of single photon emitters in hexagonal boron nitride
Phys. Rev. Research 7, L012079 (2025)
Arta A. Safari, Nikolay A. Bogdanov
Effective Hamiltonians from Spin-Adapted Configuration Interaction
ACS Publications J. Chem. Theory Comput. 2025, 21, 539-548
S. Lambie, D. Kats, D. Usvyat, A. Alavi
On the applicability of CCSD (T) for dispersion interactions in large conjugated systems
J. Chem. Phys. 10.1063/5.0246763 (2025)
Maria-Andreea Filip, Pablo López Ríos; J. Philip Haupt; Evelin Martine Corvid Christlmaier; Daniel Kats; Ali Alavi
Transcorrelated methods applied to second row elements
J. Chem. Phys. 10.1063/5.0246422 (2025)
Arta A. Safari; Robert J. Anderson; Ali Alavi; Giovanni Li Manni
FCIQMC-CASPT2 with Imaginary-Time-Averaged Wave Functions
J. Chem. Phys. 10.1021/acs.jctc.4c01462 (2025)