3 papers
physics.chem-ph2026
Size Extensive Auxiliary-Field Quantum Monte Carlo with Perturbative Coupled Cluster Trial Wavefunction
Yichi Zhang, Ankit Mahajan, Yann Damour +1
In this work, we develop a size extensive Auxiliary-Field Quantum Monte Carlo (AFQMC) approach that scales as for local energy evaluation by treating the Coupled Cluster S…
physics.chem-ph2025
Systematic improvement of trial states in phaseless auxiliary-field quantum Monte Carlo
Eirik F. Kjønstad, Yann Damour, Sandeep Sharma +1
We extend the use of coupled cluster (CC) trial states in the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method beyond single and double excitations to include both trip…
physics.chem-ph2025
Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
Jakub Å irůÄek, Boris Le Guennic, Yann Damour +2
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interacti…