463 citations · 2.3k across the 58 of their papers we have counts for
4 papers · 1 filter
Inverse simulated annealing: Improvements and application to amorphous InSb
Jan H. Los, Silvia Gabardi, Marco Bernasconi +1
An improved inverse simulated annealing method is presented to determine the structure of complex disordered systems from first principles in agreement with available experimental…
On the role of interfacial hydrogen bonds in "on-water" catalysis
Kristof Karhan, Rustam Z. Khaliullin, Thomas D. Kühne
Numerous experiments have demonstrated that many classes of organic reactions exhibit increased reaction rates when performed in heterogeneous water emulsions. Despite enormous pra…
On the Sign Problem of the Fermionic Shadow Wave Function
Francesco Calcavecchia, Francesco Pederiva, Malvin H. Kalos +1
We present a whole series of novel methods to alleviate the sign problem of the Fermionic Shadow Wave Function in the context of Variational Monte Carlo. The effectiveness of our n…
Nuclear quantum effects in liquid water from path-integral simulations using an ab initio force matching approach
Thomas Spura, Christopher John, Scott Habershon +1
We have applied path integral simulations, in combination with new ab initio based water potentials, to investigate nuclear quantum effects in liquid water. Because direct ab initi…