2 papers
quant-ph2019
Calculating energy derivatives for quantum chemistry on a quantum computer
T. E. O'Brien, B. Senjean, R. Sagastizabal +5
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of mo…
cond-mat.other2004
Excitations in photoactive molecules from quantum Monte Carlo
Friedemann Schautz, Francesco Buda, Claudia Filippi
Despite significant advances in electronic structure methods for the treatment of excited states, attaining an accurate description of the photoinduced processes in photoactive bio…