Chemical Physics

Personnel

Project Leader(s):
James Evans, Mark Gordon

Principal Investigators:
James Evans, Mark Gordon, Klaus Ruedenberg, Theresa Windus

Key Scientific Personnel:
Da-Jiang Liu, Michael Schmidt

Overview

The theoretical Chemical Physics program at Ames Laboratory supports integrated efforts in electronic structure theory and non-equilibrium statistical mechanical & multiscale modeling.  The primary focus is on the development and especially application of methods that enable the study of surface phenomena, heterogeneous catalysis, surface and bulk properties of solid clusters, solvent effects, and mechanisms in organometallic chemistry including solvents and relativistic effects.

Electronic structure theory efforts integrate development of fundamental theory by (expanding the capability for accurate treatment of large or complex systems of interest to DOE), with optimal strategies for computational implementation within GAMESS and NWChem. In particular, this includes development of embedding methods, effective fragment potential approaches, with special interest in liquid-solid interfaces, and a rigorous basis for semi-empirical tight-binding methods, all geared towards applications to various complex condensed phase systems.

The statistical mechanical & multiscale modeling studies often incorporate energetics from electronic structure analyses. A core focus is the modeling of chemisorption and heterogeneous catalysis on metal surfaces. We consider both reactions on extended surfaces (including multiscale studies of spatiotemporal behavior) and in nanoscale catalyst systems (including analysis of fluctuation effects). We also model transport and reaction processes at non-conducting surfaces and in mesoporous systems, and analyze fundamental behavior in general far-from-equilibrium reaction-diffusion systems.

 

This research is supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences through the Ames Laboratory.  The Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under Contract No. DE-AC02-07CH11358.

Publications

2010
Han Y; Liu D J . 2010. Shell structure and phase relations in electronic properties of metal nanowires from an electron-gas model. Physical Review B. 82:125420. abstract
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Schmidt M W; Ivanic J; Ruedenberg K . 2010. Electronic Structure Analysis of the Ground-State Potential Energy Curve of Be-2. Journal of Physical Chemistry A. 114:8687-8696. abstract
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Glaesemann K R; Schmidt M W . 2010. On the Ordering of Orbital Energies in High-Spin ROHF. Journal of Physical Chemistry A. 114:8772-8777. abstract
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Liu D J; Evans J W . 2010. Interactions between Oxygen Atoms on Pt(100): Implications for Ordering during Chemisorption and Catalysis. ChemPhysChem. 11:2174-2181. abstract
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Arora P; Slipchenko L V; Webb S P; DeFusco A; Gordon M S . 2010. Solvent-Induced Frequency Shifts: Configuration Interaction Singles Combined with the Effective Fragment Potential Method. Journal of Physical Chemistry A. 114:6742-6750. abstract
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Asadchev A; Allada V; Felder J; Bode B M; Gordon M S; Windus T L . 2010. Uncontracted Rys Quadrature Implementation of up to G Functions on Graphical Processing Units. Journal of Chemical Theory and Computation. 6:696-704. abstract
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Liu D J; Chen H T; Lin V S Y; Evans J W . 2010. Polymer length distributions for catalytic polymerization within mesoporous materials: Non-Markovian behavior associated with partial extrusion. Journal of Chemical Physics. 132:154102. abstract
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Kemp D D; Rintelman J M; Gordon M S; Jensen J H . 2010. Exchange repulsion between effective fragment potentials and ab initio molecules. Theoretical Chemistry Accounts. 125:481-491. abstract
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Han Y; Unal B; Jing D P; Qin F L; Jenks C J; Liu D J; Thiel P A; Evans J W . 2010. Formation and coarsening of Ag(110) bilayer islands on NiAl(110): STM analysis and atomistic lattice-gas modeling. Physical Review B. 81:115462. abstract
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Bytautas L; Matsunaga N; Ruedenberg K . 2010. Accurate ab initio potential energy curve of O-2. II. Core-valence correlations, relativistic contributions, and vibration-rotation spectrum. Journal of Chemical Physics. 132:074307. abstract
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