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In this work, the development and implementation of the effective stochasticpotential (ESP) method is presented to perform efficient conformationalsampling of molecules. The overarching goal of this work is to alleviate thecomputational bottleneck associated with performing a large number ofelectronic structure calculations required for conformational sampling. Weintroduce the concept of a deformation potential and demonstrate its existenceby the proof-by-construction approach. A statistical description of thefluctuations in the deformation potential due to non-zero temperature wasobtained using infinite-order moment expansion of the distribution. The formalmathematical definition of the ESP was derived using functional minimizationapproach to match the infinite-order moment expansion for the deformationpotential. Practical implementation of the ESP was obtained using therandom-matrix theory method. The developed method was applied to twoproof-of-concept calculations of the distribution of HOMO-LUMO gap in the watermolecule and solvated CdSe clusters at 300K. The need for large sample size toobtain statistically meaningful results was demonstrated by performing $10^5 $ESP calculations. The results from these prototype calculations demonstratedthe efficacy of the ESP method for performing efficient conformationalsampling. We envision that the fundamental nature of this work will not onlyextend our knowledge of chemical systems at non-zero temperatures but will alsogenerate new insights for innovative technological applications.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Development of effective stochastic potential method using random matrix  theory for efficient conformational sampling of semiconductor nanoparticles  at non-zero temperatures