390 citations · 3.4k across the 66 of their papers we have counts for
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Understanding the mechanism stabilizing intermediate spin states in Fe(II)-Porphyrin
Giovanni Li Manni, Ali Alavi
Spin fluctuations in Fe(II)-porphyrins are at the heart of heme-proteins functionality. Despite significant progress in porphyrin chemistry, the mechanisms that rule spin state sta…
Combining the Transcorrelated method with Full Configuration Interaction Quantum Monte Carlo: application to the homogeneous electron gas
Hongjun Luo, Ali Alavi
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes…
Time propagation and spectroscopy of Fermionic systems using a stochastic technique
Kai Guther, Werner Dobrautz, Olle Gunnarsson +1
We present a stochastic method for solving the time-dependent Schrödinger equation, generalizing a ground-state full configuration interaction Quantum Monte Carlo method. By perfor…
Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments and parallel distribution
N. S. Blunt, George H. Booth, Ali Alavi
We present developments in the calculation of reduced density matrices (RDMs) in the full configuration interaction quantum Monte Carlo (FCIQMC) method. An efficient scheme is desc…