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We investigate the impact of various levels of approximation in densityfunctional theory calculations for the structural and binding properties of theprototypical halide perovskite MAPbI$_3$. Specifically, we test how theinclusion of different correction schemes for including dispersiveinteractions, and how in addition using hybrid density functional theory,affects the results for pertinent structural observables by means of comparisonto experimental data. In particular, the impact of finite temperature on thelattice constants and bulk modulus, and the role of dispersive interactions incalculating them, is examined by using molecular dynamics based on densityfunctional theory. Our findings confirm previous theoretical work showing thatincluding dispersive corrections is crucial for accurate calculation ofstructural and binding properties of MAPbI$_3$. They furthermore highlight thatusing a computationally much more expensive hybrid density functional has onlyminor consequences for these observables. This allows for suggesting the use ofsemilocal density functional theory, augmented by pairwise dispersivecorrections, as a reasonable choice for structurally more complicatedcalculations of halide perovskites. Using this method, we perform moleculardynamics calculations and discuss the dynamic effect of molecular rotation onthe structure of and binding in MAPbI$_3$, which allowed for rationalizingmicroscopically the simultaneous occurrence of cubic octahedral symmetry and MAdisorder.

Structure and Binding in Halide Perovskites: Analysis of Static and Dynamic Effects from Dispersion-Corrected Density Functional Theory