Controle da Adiabaticidade Quântica da Simulação por Dinâmica Molecular de Car-Parrinello da Molécula do Dimetilcarbonato
Abstract
Car-Parrinello Molecular Dynamics is a tool that has been applied with great frequency since it performs simulations of dynamic molecular systems at Ab initio level. In this work, a study of the structure of the dimethylcarbonate molecule was carried out to verify the control of the adiabaticity of the system resulting from the simulation through the Car-Parrinello molecular dynamics. Initially, the structural properties of the DMC molecule were verified through Ab initio calculations by the Gaussian 2003 program package, using the 6-31G* base set and the B3LYP correlation and exchange functional. The simulations were performed by the QuantumEXEPRESSO software package, where the dummy mass was varied by keeping the size of the fixed step and then keeping the dummy mass fixed and varying the size of the time step
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