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Simulations in data analysis at ILL

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1 Simulations in data analysis at ILL
SINE 2020 – WP 10 Simulations in data analysis at ILL

2 Historical context Traditional interest in CS simulations as a tool to understand neutron experiments or improve output. C-lab  post-docs + providing access of users to software, hardware and expertise when submitting a proposal (~10-15 projects/year between ). Interest from instrument scientists (mostly in Spectroscopy group) Ab initio (DFT) simulations: VASP, CASTEP, Abinit, Quantum Espresso, Crystal … Lattice dynamics  vibrational DOS, phonon dispersion curves, INS Force-field based MD: Forcite (Materials Studio), DL_POLY, NAMD, LAMMPS … QENS, structure of liquids and glasses …

3 Current needs Analysis of MD trajectories  MDANSE
Compute neutron observables - S(Q, ), G(), S(Q) – and compare with expt. Crystals, liquids, small polymers, proteins or membranes, … Lagrange: Dedicated instr. to measure phonon density of states Compute G() from ab initio calculations along (Q, ) line explored, including instrument resolution and multiphonon contributions. Lattice Dynamics analysis  Phonon Compute dispersion curves + powder integration  S(Q, ), G() Molecular crystals, skutterudites, superconductors, … Soft matter, biology Coarse grain simulations Shapes, large scale structures  SANS, reflectometry Magnetism

4 MDANSE: Analysis of MD trajectories
Previously nMoldyn V released  J. Chem. Inf. Model. 2017, 57, 1-5

5 LAGRANGE: Vibrational spectrometer
Tosca-like instrument aCLIMAX: Normal modes from DFT to calculate model INS (A.J. Ramirez-Cuesta, Comp. Phys. Comm. 157, 226 (2004), initial version by Kearley (1995)) Input: eigenvalues and eigenvectors from DFT. Very interested in Abins (Mantid).

6 Phonon calculations Rols, PRB (2015) Koza, Nature Materials (2008)
Zbiri, J. Appl. Phys. (2017)

7 Phonon software (K. Parlinski)
Used at ILL for almost 20 years Reads VASP, Wien2K, and Siesta

8 Phonon.ill.fr (E. Farhi) Provide a free new service to calculate phonon and properties of materials Designed for ‘dummies’ and high throughput investigation Uses ASE to import initial structure and control the calculation and iFit (Matlab) as upper layer and plotting tool.

9 Requirements Accept input from main DFT codes (VASP, Castep, Dmol, Abinit, Crystal, QE, Siesta, …) Compute VDOS and neutron-weighted GVDOS (total and partials) Compute incoherent and coherent S(Q,), taking into account instrument configuration and resolution and sample state (single crystal or powder  PALD) Include multi-phonon contributions Visualization of modes Compute vibrational amplitudes including T-dependence  thermal ellipsoids Calculate thermodynamics: H, S, F, Cv, Cp Include x-ray form factors Gruneisen parameters Prediction of phase transitions Thermal conductivity Include elastic scattering in S(Q,) calculations

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