seminar by prof. Lubos Mitas / North Carolina State University
July 15, 2019 at 10:30 in SA1A1 (P1) lecture hall, Institute of Physics, Park Angelinum 9, Košice
I will present a short introduction into the electronic structure quantum Monte Carlo (QMC) based on sampling of particles coordinates. These methods typically employ fixed-node approximations to deal with the fermion signs. I will show examples of current such calculations that encompass strongly correlated systems, molecules, ultracold atomi condensates, etc, together with insights into biases generated by the fixed nodes in general. So far, however, such QMC calculations have been limited to static, collinear treatment of electronic spins. Recently, we have developed QMC with variable spins for calculations that involve spin-orbit or other spin-dependent Hamiltonians and employs generalization of the fixed-node method called fixed-phase. Lastly, I will briefly talk about the nodes of eigenstates due to their both fundamental and practical implications for the fixed-node/phase methods.