Atomistic Modeling on Neutron Scattering

Bldg 8600, Room C-156 (Spallation Neutron Source)

Bldg 8600, Room C-156

Spallation Neutron Source

8600 Spallation Drive Oak Ridge, TN 37830
Lisa Bain (UT-Batelle), Timmy Ramirez-Cuesta (CEMD ORNL)

As the materials being studied by neutron techniques become more complex, the link between computer modeling and experimental data is becoming increasingly important. However, the access to the most suitable and state-of-the-art modeling techniques is generally limited by an individual experimental scientist’s lack of modeling experience and local expertise. This creates an energy barrier to the most suitable and detailed data analysis that is often not overcome.

Neutron scattering, and in particular inelastic neutron scattering is very amenable to computer modeling. Furthermore, in the majority of cases, the interpretation of experimental spectra is not possible without the use of computer simulations. 

This workshop will bring together atomistic modeling experts with neutron scattering users to teach the modeling techniques and also provide the opportunity for the two communities to discuss current limitations, new capabilities, and future developments. Through a combination of lectures and hands-on tutorials, the participants will be introduced to Density Functional Theory (DFT) calculation methods with particular emphasis on vibrational analysis. 

The examples and practical sessions will use CASTEP and CP2K. We will also present the newly released OClimax software for modeling inelastic neutron scattering (INS) data—OClimax can generate the spectra of direct and indirect geometries for INS spectrometers from the output of ab-initio calculations.​

This workshop will also be an opportunity to discuss current research projects with modeling experts to find the best solutions to their problems or indeed inspire new solutions and methods. ​

Topics Covered:

Introduction to electronic structure calculations and DFT
Plane waves and localized basis sets methodologies
Use of CASTEP and CP2K

Vibrational analysis using DFT
Calculation of INS spectra using O'Climax code



Keith Refson, Royal Holloway, UK

Greg Schenter, PNNL, US

Shaun Kathmann, PNNL, US


ORNL Organizers:

Timmy Ramirez-Cuesta, YQ Cheng, Matt Tucker, Luke Daemen

  • Ada Sedova
  • Alexander Kolesnikov
  • Amelia Fitzsimmons
  • Amit Sharma
  • Andrew Miskowiec
  • Ashley Shields
  • Changjin Choi
  • Changlong Li
  • Charl Jafta
  • Chris Chapman
  • Christopher Tulk
  • Chu Han
  • Elena Tajuelo Rodriguez
  • Eva Zarkadoula
  • Feier Hou
  • Frederik Ossler
  • Hasitha Suriya Arachchige
  • Janakiraman Balachandran
  • Jarod Wolffis
  • Jasmin Terreni
  • Jennifer Niedziela
  • Kai Gong
  • Keith Lawler
  • Kemal Ramic
  • kengran yang
  • Kunal Kupwade-Patil
  • Lawrence Anovitz
  • Leo Zella
  • Liangbo Liang
  • Lucas Lindsay
  • Marcella Cabrera Berg
  • Marie Kirkegaard
  • Mathieu Doucet
  • Matt Thompson
  • Michael Worku
  • Mingda Li
  • Mingyang Zhao
  • Monika Hartl
  • Nancy Ross
  • Naresh Osti
  • neng wang
  • Niina Jalarvo
  • Oluwagbenga Iyiola
  • peter claiden
  • Rana Ashkar
  • Raphael Hermann
  • Robert Sacci
  • Saikat Mukhopadhyay
  • Santosh KC
  • Sean Sullivan
  • Shuai Tan
  • Siddharth Gautam
  • Srimanta Pakhira
  • Steluta Dinca
  • Steven Dajnowicz
  • Sumudu Tennakoon
  • Tyson Lanigan-Atkins
  • Xi Chen
  • Xing He
  • Yadu Krishnan Sarathchandran
  • Zhenhua Ning
  • Zongrui Pei
  • Wednesday, June 7
    • Wednesday 7th June

      Advanced Vibrational Spectroscopy
      Practical Exercises