Materials Computation Center, University of Illinois

1. Materials Computation Center, University of Illinois Duane Johnson and Richard Martin, NSF DMR-03-25939Quantum Monte Carlo Portal Development PIs: J. Kim, D. M. Ceperley, and R. M. Martin • Objectives: Flexible computational frameworks for Quantum Monte Carlo simulations that accelerate developments of new algorithms; Easy-to-use user interfaces for a wide range of users; Deployment as portal applications at NSF HPC centers; Integration with data mining and visualization portals. • Approach: • Use of standard, open-sourcesoftware for dynamic, maintainable and adaptable code. • Use of standard IO for communication between diverse DFT and Quantum Chemistry packages. • Use of standard tools (Compilers: C/C++, OpenMP; Documentation: deoxygen; Cmake and GNU automake/libtool). • Significant Results: Initial writing and testing of qmc suite is completed and applications include: • Optical properties of hydrogenated Ge quantum dots • Electronic properties of coupled quantum dots • Total energies of atoms and molecules • Broader Impact: Rapid development of new algorithms in QMC; utilizations of HPC resources at NSF centers for quantum many-body simulations; integration with portal technology. The isosurfaces of HOMO and LUMO of Ge2H6 by Hartree-Fock calculations. The total energy difference between the ground and excited states is obtained by VMC and DMC including core-polarization effect . The optical gap vs Ge nanocrystal size is under investigation (J. Vincent, et al.)