We present a new computational method that excites guided phonon modes in nanoscale waveguides at a specific frequency and wavenumber. The method uses nonequilibrium molecular dynamics and Fourier analysis of particle displacements to extract mode shapes from single frequency excitations consisting of superposed spatial modes. These mode shapes are used to excite the waveguide inlet boundary so that single phonon modes are generated in the structure. Mode shapes and phonon spectra for a silicon planar waveguide with rigid wall boundaries are calculated to demonstrate the viability of the technique. This method improves upon molecular dynamics techniques that activate all possible phonon modes and are thus not able to isolate the contribution of any single phonon excitation. Application of our method will enable the computational investigation of single phonon mode propagation in nanostructures of varying geometry.

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