We systematically investigate the underlying relations among different levels of approximation for simulating electronic de-excitations, with a focus on modeling X-ray emission spectroscopy (XES). Using Fermi's golden rule and explicit initial, core-excited state final, valence-hole state, we show that XES can be accurately modeled by using orbital optimization various final states within Slate...

Short-range repulsion within intermolecular force fields is conventionally described by either Lennard-Jones (A/r(12)) or Born-Mayer (A exp(-Br)) forms. Despite their widespread use, these simple functional forms are often unable to describe the interaction energy accurately over a broad range of intermolecular distances, thus creating challenges in the development of ab initio force fields and...

Hellingwerf, K. J., Arents, J. C. & van Dam, K. (1976) FEBS Lett. 67, 146-148 Klingenberg, M. (1972) in Mitochondria, Biogenesis and Bioenergetics v a n den Berg, S. G., Borst, P., van Deenen, L. L. M., Riemersma, J. C., Slater, E. C. & Tager, J. M., eds.), pp. 147-162, North-Holland, Amsterdam Mitchell, P. (1961) Nature (London) 191, 144 Nicholls, D. G. (1974) Eur. J. Biochern. 50, 305-315 Oes...

Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational ansatz in electronic structure, more sophisticated wave functions are critical to ascertaining new physics. One such wave function is the multi-Slater-Jastrow...