Publications 2021
N. A. Bogdanov, G. Li Manni, S. Sharma, O. Gunnarsson and A. Alavi
Enhancement of superexchange due to synergetic breathing and hopping in corner-sharing cuprates
Nat. Phys (2021)
J. Kirkpatrick, B. McMorrow, D. H. P. Turban, A. L. Gaunt, J. S. Spencer, A. G. D. G. Matthews, A. Obika, L. Thiry, M. Fortunato, D. Pfau, L. Román Castellanos, S. Petersen, A. W. R. Nelson, P. Kohli, P. Mori-Sánchez, D. Hassabis and A. J. Cohen
Pushing the frontiers of density functionals by solving the fractional electron problem
Science, 374, 6573, 1385-1389 (2021)
S. Yun, W. Dobrautz, H. Luo and A. Alavi
Benchmark study of Nagaoka ferromagnetism by spin-adapted full configuration interaction quantum Monte Carlo
Phys. Rev. B 104, 235102
T. Schraivogel, A. J. Cohen, A. Alavi and D. Kats
Transcorrelated Coupled Cluster Methods
J. Chem. Phys. 2021, 155, 191101
H. Kurz, G. Hörner, O. Weser, G. Li Manni and B. Weber
Quenched Lewis Acidity: Studies on the Medium Dependent Fluorescence of Zinc(II) Complexes
Chemistry Europe Wiley (2021)
Giovanni Li Manni
Modeling Magnetic Interactions in High-Valent Trinuclear [Mn(IV)3O4]4+ Complexes Through Highly Compressed Multi-Configurational Wave Functions
Physical Chemistry Chemical Physics, 23, 19766-19780 (2021)
W. Dobrautz, O. Weser, N. A. Bogdanov, A. Alavi and G. Li Manni
Spin-Pure Stochastic-CASSCF via GUGA-FCIQMC Applied to Iron−Sulfur Clusters
Journal of Chemical Theory and Computation (2021)
T. Schraivogel and D. Kats
Accuracy of the Distinguishable Cluster Approximation for Triple Excitations for Open-Shell Molecules and Excited States
J. Chem. Phys. 155, 064101 (2021)
K. Liao, T. Schraivogel, H. Luo, D. Kats and A. Alavi
Towards efficient and accurate ab initio solutions to periodic systems via transcorrelation and coupled cluster theory
Phys. Rev. Research 3, 033072 (2021)
K. Guther, A. J. Cohen, L. Hongjun and A. Alavi
Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets
J. Chem. Phys. 155, 011102 (2021)
G. Li Manni, W. Dobrautz, N. A. Bogdanov, K. Guther and A. Alavi
Resolution of Low-Energy States in Spin-Exchange Transition-Metal Clusters: Case Study of Singlet States in [Fe (III) 4S4] Cubanes
J. Phys. Chem. A 2021, 125, 4727 4740
U. Ebling, A. Alavi and J. Brand
Signatures of the BCS-BEC crossover in the yrast spectra of Fermi quantum rings
Phys. Rev. Research 3, 023142 (2021)
T. Jiang, Y. Chen, N. A. Bogdanov, E. Wang, A. Alavi and J. Chen
A full configuration interaction quantum Monte Carlo study of ScO, TiO and VO molecules
J. Chem. Phys. 154, 164302 (2021)
K. Ghanem, N. Liebermann and A. Alavi
Population control bias and importance sampling in full configuration interaction quantum Monte Carlo
Phys. Rev. B 103, 155135 (2021)
K. Liao, T. Shen, X.-Z. Li, A. Alavi and A. Grüneis
Structural and electronic properties of solid molecular hydrogen from many-electron theories
Phys. Rev. B 103, 054111 (2021)
C.C. Leon, K. Kuhnke and O. Gunnarsson
Band Bending and Beyond
J. Phys. Chem. C 125, 3206 (2021)