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The quantum many-body problem in condensed phases is often simplified using aquasiparticle description, such as effective mass theory for electron motion ina periodic solid. These approaches are often the basis for understanding manyfundamental condensed phase processes, including the molecular mechanismsunderlying solar energy harvesting and photocatalysis. Despite the importanceof these effective particles, there is still a need for computational methodsthat can explore their behavior on chemically relevant length and time scales.This is especially true when the interactions between the particles and theirenvironment are important. We introduce an approach for studying quasiparticlesin condensed phases by combining effective mass theory with the path integraltreatment of quantum particles. This framework incorporates the generallyanisotropic electronic band structure of materials into path integralsimulation schemes to enable modeling of quasiparticles in quantum confinement,for example. We demonstrate the utility of effective mass path integralsimulations by modeling an exciton in solid potassium chloride and electrontrapping by a sulfur vacancy in monolayer molybdenum disulfide.

Effective Mass Path Integral Simulations of Quasiparticles in Condensed Phases