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: Anh Ngo Applicant's institution: ANL Applicant's division: MSD Project Name: Carotene Project title: Manipulation of Origin of Life Molecular Complexes Associated funding: BES Other Systems: Science: Among many organic molecular systems, β-carotene and chlorophyll-a are the key ingredients for light harvesting complexes and biological systems in nature. β-carotene takes multiple responsibilities in photosystems; as an antioxidant, and as a charge and energy transfer agent. It also functions as a protector of excessive light by adsorbing a region of the visible light spectrum not accessible by chlorophyll . Chlorophyll-a can be found in photosynthetic complexes in plant leaves like spinach, algae, and bacteria, and has an absorption spectrum for all the wavelengths of the visible light except that of the green light. Both molecular systems are also considered to be acting as molecular wires for charge transport. Although β-carotene and chlorophyll-a are vital for photosystems associated to the origin of life, a direct visualization of their detailed structures in the molecular complexes is still elusive. In this work, we systematically investigate conformations of individual β-carotene and chlorophyll-a using both ab initio calculations and molecular manipulation schemes with a low temperature scanning tunneling microscope, which enables identification of their intimate structures in the molecular complexes Project description: To provide insight into electronic properties of individual β-carotene and chlorophyll molecules, we propose to perform a first-principles study for individual β-carotene and chlorophyll molecules adsorbed on Au(111) surface. The following calculations will be performed: (a) The initial calculations will focus on finding the stable geometries of individual β-carotene and chlorophyll on Au(111) surface. The total energies and electronic structure of several oriented molecule structures on Au(111) surface will be investigated . This will help improve our understanding of physical properties of molecules adsorbed on GNR grown on Au(111) surface . These theoretical results will be compared with the available STM experiment results performed by Saw Hla group at CNM, Argonne national lab. (b) In our further investigations we will calculate the total force, density of states and charges states of the all carotene and chlorophyll molecules. We will be able to validate our theoretical results with the ongoing experimental efforts at CNM, Argonne. This work will plan to use the high-performance computing facilities at LCRC. The first-principles calculations will be carried out using the electronic-structure code VASP. The Blues/Bebop cluster is particularly suitable for this research because the studied systems are of large size, usually around 600-900 atoms. Structure optimizations of the system including a carotene molecule deposited on GNRs on Au(111) surface [M/Au (111)] with different magnetic configurations will be carried out. By comparing different energies we will conclude which configuration corresponding to the ground state energy. Once ground state structure is found we will go on to address the total force, density of states and charges states. Energy optimization of M/Au (111) (~800 atoms) using GGA+U takes approximately 43008 CPU hours (16*16*168 = 43008) and we plan roughly 17 of such calculations. For total force calculations. The calculation takes roughly 6915 CPU hours (16*6*72) we plan to run 37 of these calculations. So our total request is 16*43008 + 35*(16*6*72)= 930048 core hours. In summary, the total requested allocations for this project is 930048 CPU hours. Industry partnership: Project URL: Requested allocation: 930048 Q1: 250000 Q2: 250000 Q3: 250000 Q4: 180048 Justification: VASP performance on Blues is well established, we use the latest version maintained on Blues and Bebop. Storage requirements: 1 TB is sufficient 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