Chemical Physics


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


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.


Zorn D D; Albao M A; Evans J W; Gordon M S . 2009. Binding and Diffusion of Al Adatoms and Dimers on the Si(100)-2 x 1 Reconstructed Surface: A Hybrid QM/MM Embedded Cluster Study. Journal of Physical Chemistry C. 113:7277-7289. abstract
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Thiel P A; Shen M; Liu D J; Evans J W . 2009. Coarsening of Two-Dimensional Nanoclusters on Metal Surfaces. Journal of Physical Chemistry C. 113:5047-5067. abstract
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Liu D J . 2009. Generic Two-Phase Coexistence and Nonequilibrium Criticality in a Lattice Version of Schlogl's Second Model for Autocatalysis. Journal of Statistical Physics. 135:77-85. abstract
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Ruedenberg K; Schmidt M W . 2009. Physical Understanding through Variational Reasoning: Electron Sharing and Covalent Bonding. Journal of Physical Chemistry A. 113:1954-1968. abstract
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Slipchenko L V; Gordon M S . 2009. Water-Benzene Interactions: An Effective Fragment Potential and Correlated Quantum Chemistry Study. Journal of Physical Chemistry A. 113:2092-2102. abstract
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Li M Z; Han Y; Thiel P A; Evans J W . 2009. Formation of complex wedding-cake morphologies during homoepitaxial film growth of Ag on Ag(111): atomistic, step-dynamics, and continuum modeling. Journal of Physics-Condensed Matter. 21:084216. abstract
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Guo X F; Liu D J; Evans J W . 2009. Schloegl's second model for autocatalysis with particle diffusion: Lattice-gas realization exhibiting generic two-phase coexistence. Journal of Chemical Physics. 130:074106. abstract
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Bytautas L; Ruedenberg K . 2009. A priori identification of configurational deadwood. Chemical Physics. 356:64-75. abstract
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Albao M A; Chuang F C; Evans J W . 2009. Kinetic Monte Carlo simulation of an atomistic model for oxide island formation and step pinning during etching by oxygen of vicinal Si(100). Thin Solid Films. 517:1949-1957. abstract
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Ivanic J; Atchity G J; Ruedenberg K . 2008. Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals. Theoretical Chemistry Accounts. 120:281-294. abstract
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