WebWe present the results of ab initio calculations on the first‐, second‐, and third‐order molecular polarizabilities of urea. An efficacious general finite field perturbation approach, previously applied in the case of paranitroaniline, is extended to the evaluation of axial and nonaxial components of the nonlinear responses. WebOct 13, 2024 · In this paper, we present the first ab initio calculation of the dynamic electrical conductivity of liquid zirconium. We also investigate the influence of simulation parameters on the obtained results and restoration of optical properties. 2. Computational Methods 2.1. Problem Formulation
The current state of ab initio calculations of optical rotation and ...
WebOct 5, 2024 · Gaussian smearing of 0.1 eV is used Self-consistency criterion with a minimum of charge and energy convergence values of 10 -2 C and 10 -4 eV was used for atomic … WebAb initio study of the nonlinear optical properties of urea : Electron correlation and dispersion effects. / Adant, C.; Dupuis, M. ; Bredas, J. L. In: International Journal of … sidi bicycle shoes sizing
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