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This is a quantum simulation program from the Shumway Research Group, which focuses on applications to nanoscience and technology. Path integral Monte Carlo (PIMC) simulates particles (often electrons and ions) by directly sampling the canonical partition function. In the path integral formulation of quantum statistical mechanics developed by Richard Feynman, particles get represented by closed imaginary-time trajectories of length \hbar/k_BT. PIMC simulations are able to compute total energies, correlation functions, charge distribution, and linear response functions for thermal equilibrium. As in many quantum Monte Carlo methods, PIMC has efficient scaling with system size, often order N2 or N3.

Our application, pi-qmc, is well suited for modeling conduction electrons and holes in quantum dots, quantum wires, and quantum wells. For quantum dots and wires, we often generate realistic confining potentials using qdot-tools. We are also testing and developing pi for ab initio calculations, but at this point only hydrogen and helium systems work well.