The challenge to deliver high accuracy on large computer simulations

          @misc{ pirsa_PIRSA:19070007,
            doi = {10.48660/19070007},
            url = {https://pirsa.org/19070007},
            author = {Zen, Andrea},
            keywords = {Condensed Matter},
            language = {en},
            title = {The challenge to deliver high accuracy on large computer simulations},
            publisher = {Perimeter Institute},
            year = {2019},
            month = {jul},
            note = {PIRSA:19070007 see, \url{https://pirsa.org}}
          }
          

Abstract

Computer simulations are extremely useful in providing insight on the physical and chemical processes taking places in nature. Very often simulations are complementary to experimental investigations, providing the interpretations and the molecular level understanding that experiments struggle to deliver. Yet, simulations are useful only when their results may be relied upon, that is, when they can accurately model the physical system and the forces therein. Thriving nanotechnologies and exciting experiments pose a big challenge to computational approaches, especially when dealing with solid-liquid interfaces. On the one hand, the systems to be simulated are large and often long molecular dynamics simulations are needed. On the other hand, extremely high accuracy is required. We discuss here an approach to deliver high accuracy at low computational cost using quantum Monte Carlo and Machine Learning.