Hello, A new project on the LCRC cluster has been requested. Please forward the information on to the LCRC Allocation sub-committee. Applicant's name: Matthew Dietrich Applicant's institution: ANL Applicant's division: PHY Project Name: FSMolecules Project title: Molecular studies for Fundamental Symmetries Associated funding: DOE Office of Science, Nuclear Physics (inc. Early Career Award) Other Systems: Science: Laser cooling of molecules is a new technique established over the past 5 years or so, and has the potential to dramatically alter the way atomic physics is done. This is especially true in the study of fundamental symmetries where the existence of huge internal electric fields offers the potential for greatly improved measurements of the electric dipole moment (EDM) of atoms and electrons. Such measurements give us a window to understand important problems in basic physics, such as the matter-anti-matter asymmetry of the Universe. However, the internal structure of these molecules must be well understood, since only a very narrow class of molecules is amenable to laser cooling. This is especially acute with molecules involving a rare isotope, such as radium, because there is no existing spectroscopic data on these molecules. Thus, we depend heavily on computational studies to inform us on the properties of molecules that may be advantageous to study experimentally. I propose therefore to use the LCRC to examine some candidate molecules that may be well suited to laser cooling, and subsequent EDM measurements. Not only the shape, but also the molecule’s electronic and vibrational structure must be studied. Possible isomers must also be examined, since these may parasitically reduce the number of useful molecules produced. Project description: I intend to mainly make conventional use of the MOLPRO commercial software package to study molecules with 2-6 atoms. MOLPRO has all the basic features I require to do this, and fully supports multiprocessing, and is a long established program for these purposes, so there is little doubt about the efficiency of these studies. Since this effort will run in parallel with construction of experimental apparatus, 1 or 2 molecules will be studied at any one time, with a corresponding node usage. The main computational cost will be in exploring multiple molecular configurations, since nothing, not even the shape of these molecules, will be known in advance. This task can be automated in MOLPRO. Moreover, the calculations need to be at high precision in order to accurately determine the Franck-Condon factors, which is the main property one needs to determine if a molecule can be laser cooled. A postdoc will join the effort part way through, so I antici pate 1- 2 people working on this project. Industry partnership: N/A Project URL: http://www.phy.anl.gov/mep/atta/research/radiumedm.html Requested allocation: 20000 Q1: 5000 Q2: 5000 Q3: 5000 Q4: 5000 Justification: Storage requirements: The requester has used undetermined amount hours of their initial startup project. In addition to approving an initial amount, please specify a Category and Subcategory for this project. For a list of the current selection of approved categories, please see: https://wiki.lcrc.anl.gov/wiki/Processes/Categories Once the Allocation committee has approved the project, please go to the Project Management page to create it: https://accounts.lcrc.anl.gov/projects.php Thank You, The LCRC Accounts System