Publications 2022
T. Takayama, M. Blankenhorn, J. Bertinshaw, D. Haskel, N. A. Bogdanov, K. Kitagawa,
A. N. Yaresko, A. Krajewska, S. Bette, G. McNally, A. S. Gibbs, Y. Matsumoto, D. P.
Sari, I. Watanabe, G. Fabbris, W. Bi, T. I. Larkin, K. S. Rabinovich, A. V. Boris, H. Ishii,
H. Yamaoka, T. Irifune, R. Bewley, C. J. Ridley, C. L. Bull, R. Dinnebier, B. Keimer and H. Takagi
Competing spin-orbital singlet states in the 4d4 honeycomb ruthenate Ag3LiRu2O6
Phys. Rev. Research 4, 043079 (2022)
Werner Dobrautz ; Aron J. Cohen ; Ali Alavi ; Emmanuel Giner
Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems
J. Chem. Phys. 156, 234108 (2022)
N. Liebermann, K. Ghanem and A. Alavi
Importance-sampling FCIQMC: Solving weak sign-problem systems
J. Chem. Phys. 157, 124111 (2022)
B. X. Shi, V. Kapil, A. Zen, J. Chen, A. Alavi and A. Michaelides
General embedded cluster protocol for accurate modeling of oxygen vacancies in metal-oxides
J. Chem. Phys. 156, 124704 (2022)
V. M. Katukuri, N. A. Bogdanov and A. Alavi
Ab Initio Wavefunction Analysis of Electron Removal Quasi-Particle State of NdNiO2 With Fully Correlated Quantum Chemical Methods
Frontiers in Physics (2022)
H. Luo and A. Alavi
Perturbation calculation of the uniform electron gas with a transcorrelated Hamiltonian
J. Chem. Phys. 157, 074105 (2022)
W. Dobrautz, V. M. Katukuri, N. A. Bogdanov, D. Kats, G. Li Manni and A. Alavi
Combined unitary and symmetric group approach applied to low-dimensional Heisenberg spin systems
Phys. Rev. B 105, 195123 (2022)
E. Vitale, G. Li Manni, A. Alavi and D. Kats,
FCIQMC-Tailored Distinguishable Cluster Approach: Open-Shell Systems
J. Chem. Theory Comput. 18, 3427 (2022)
E. M. Christlmaier, D. Kats, A. Alavi and D. Usvyat
Full Configuration Interaction Quantum Monte Carlo Treatment of Fragments Embedded in a Periodic Mean Field.
J. Chem. Phys. 156, 154107 (2022)
O. Weser, N. Liebermann, D. Kats, A. Alavi and G. Li Manni
Spin Purification in Full-CI Quantum Monte Carlo via a First-Order Penalty Approach
J. Phys. Chem. A, vol. 12, p. 2050 (2022)
C. C. Leon, A. Grewal, K. Kuhnke, K. Kern and O. Gunnarsson
Anionic character of the conduction band of sodium chloride
Nature Communications 13, 981 (2022)
O. Weser, K. Guther, K. Ghanem and G. Li Manni
Stochastic Generalised Active SpaceSelf-Consistent Field:Theory and Application
Journal of Chemical Theory and Computation, 18, 1, 251–272 (2022)