Computational approaches based on the fundamental laws of quantum mechanics are now integral to almost all materials design initiatives in academia and industry. If computational materials science is genuinely going to deliver on its promises, then an electronic structure method with consistently high accuracy is urgently needed. We have contributed to improve and systematically employ highly accurate methods for electronic structure calculations, such as diffusion quantum Monte Carlo.
Related Publications
A new scheme for fixed node diffusion quantum Monte Carlo with pseudopotentials: Improving reproducibility and reducing the trial-wave-function bias.
(DOI: 10.1063/1.5119729)
Physisorption of Water on Graphene: Subchemical Accuracy from Many-Body Electronic Structure Methods
(DOI: 10.1021/acs.jpclett.8b03679)
Fast and accurate quantum Monte Carlo for molecular crystals
(DOI: 10.1073/pnas.1715434115)
Boosting the accuracy and speed of quantum Monte Carlo: Size consistency and time step
(DOI: 10.1103/PhysRevB.93.241118)