dissociation energy: theory vs. experiment

1. 3 types of basis sets: - PW +psp: - Gaussian/AE: - Gaussian/sc-ECP: Quantum many-body calculations in real materialsShiwei Zhang, William and Mary, DMR 0535529 Electronic structure calculations are at the core of multi-scale modeling of materials properties. The “standard model”, based on density functional theory (DFT), is sometimes not sufficiently accurate. We are developing an auxiliary-field quantum Monte Carlo (QMC) method, using random walks of DFT solutions in fluctuating auxiliary external fields. Taking DFT or Hartree-Fock (HF) solution as input, the new method consistently gives accurate results, in ~100 atoms, molecules, and solids that have been tested to date. dissociation energy: theory vs. experiment - O3, H2O2, C2, F2, Be2, … - Si2, P2, S2, Cl2 - As2, Br2, Sb2 - TiO, MnO For technical descriptions, see publications at http://physics.wm.edu/~shiwei Collaborators: W.A.Al-Saidi, H. Krakauer, W. Purwanto, M. Suewattana, E.J. Walter

2. Quantum many-body calculations in real materialsShiwei Zhang, William and Mary, DMR 0535529 • Curriculum development: course on computer simulations in physics, emphasizing problem solving with computing as a tool; homework, projects and Maple codes online • Recent Ph.D students and postdocs: Wissam Al-Saidi (now at Cornell); Chia-Chen Chang; Hendra Kwee; Wirawan Purwanto; M. Cherry Suewattana (now at ORNL) • Lecturer at summer school on computational materials science http://mcc.uiuc.edu • - Co-organizer of ICTP winter school in Trieste, Italy http://physics.wm.edu/~shiwei