Speaker
Description
PiXiu is a program bridging the gap between first-principles density functional theory (DFT) and inelastic neutron scattering (INS) dynamical structure factor calculations. In addition to performing powder-averaging for powder samples, PiXiu is capable of calculating the dynamical structure factor in four dimensions for single crystals. Under the hood, PiXiu combines the Quantum Espresso and Phonopy to generate the force constants and phonon properties. A new adaptive sampling policy is implemented to sample Q-point in the 3D reciprocal space. It is applied to calculate the contributions of coherent scattering for one and two quantum order events, resulting in elevated spectrum resolution. Temperature effects on INS spectra are also accounted for the Debye-Waller factors and Bose-Einstein populations. Additionally, PiXiu can optionally obtain the crystal structure according to the material ID of the Materials Project database. PiXiu can be used standalone to generate the neutron dynamical structure factor for various crystals. It can also be used with Prompt, a dual-mode Monte Carlo engine for reproducing thermal scattering experiments, to simulate the whole INS experiment, hence establishing a direct connection between computational and experimental data.
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