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On calculating the equilibrium structure of molecular crystals

Wills, Ann E.; Wixom, Ryan R.; Mattsson, Thomas M.

The difficulty of calculating the ambient properties of molecular crystals, such as the explosive PETN, has long hampered much needed computational investigations of these materials. One reason for the shortcomings is that the exchange-correlation functionals available for Density Functional Theory (DFT) based calculations do not correctly describe the weak intermolecular van der Waals' forces present in molecular crystals. However, this weak interaction also poses other challenges for the computational schemes used. We will discuss these issues in the context of calculations of lattice constants and structure of PETN with a number of different functionals, and also discuss if these limitations can be circumvented for studies at non-ambient conditions.

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TYPE Conference YEAR 2010
OSTI

LDRD 102610 final report new processes for innovative microsystems engineering with predictive simulation

Wills, Ann E.

This LDRD Final report describes work that Stephen W. Thomas performed in 2006. The initial problem was to develop a modeling, simulation, and optimization strategy for the design of a high speed microsystem switch. The challenge was to model the right phenomena at the right level of fidelity, and capture the right design parameters. This effort focused on the design context, in contrast to other Sandia efforts focus on high-fidelity assessment. This report contains the initial proposal and the annual progress report. This report also describes exploratory work on micromaching using femtosecond lasers. Steve's time developing a proposal and collaboration on this topic was partly funded by this LDRD.

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TYPE SAND Report YEAR 2007
DOIOSTI

Surface effects in semiconductor interstitial formation energies

Sandia journal manuscript; Not yet accepted for publication

Wills, Ann E.; Wixom, Ryan R.

In this work, we examine the formation energies of interstitials in semiconductors obtained with four different pure functionals. Explicitely we investigate three silicon self-interstitials. All functionals give the same trend among those interstitials; the lowest energy being for formation of the <110>-split, somewhat higher energy for the formation of the hexagonal interstitial, while highest energy among the three is obtained for the meta-stable tetragonal configuration. However, the value for the formation energy for a specific interstitial differs substantially in calculations using different functionals. It is shown that the main contribution to these differences is stemming from the functionals different surface intrinsic errors. We also discuss the puzzle that the values obtained with the surface intrisic error free AM05 functional (Armiento and Mattsson, Phys. Rev. B 72, 085108 (2006)) gives values substantially lower than Quantum Monte Carlo results

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TYPE Journal Article YEAR 2007
OSTI

Beyond the local density approximation : improving density functional theory for high energy density physics applications

Modine, N.A.; Wright, Alan F.; Muller, Richard P.; Sears, Mark P.; Wills, Ann E.; Desjarlais, Michael P.

A finite temperature version of 'exact-exchange' density functional theory (EXX) has been implemented in Sandia's Socorro code. The method uses the optimized effective potential (OEP) formalism and an efficient gradient-based iterative minimization of the energy. The derivation of the gradient is based on the density matrix, simplifying the extension to finite temperatures. A stand-alone all-electron exact-exchange capability has been developed for testing exact exchange and compatible correlation functionals on small systems. Calculations of eigenvalues for the helium atom, beryllium atom, and the hydrogen molecule are reported, showing excellent agreement with highly converged quantumMonte Carlo calculations. Several approaches to the generation of pseudopotentials for use in EXX calculations have been examined and are discussed. The difficult problem of finding a correlation functional compatible with EXX has been studied and some initial findings are reported.

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TYPE SAND Report YEAR 2006
DOIOSTI

Iterative optimized effective potential and exact exchange calculations at finite temperature

Modine, N.A.; Wright, Alan F.; Muller, Richard P.; Sears, Mark P.; Wills, Ann E.; Desjarlais, Michael P.

We report the implementation of an iterative scheme for calculating the Optimized Effective Potential (OEP). Given an energy functional that depends explicitly on the Kohn-Sham wave functions, and therefore, implicitly on the local effective potential appearing in the Kohn-Sham equations, a gradient-based minimization is used to find the potential that minimizes the energy. Previous work has shown how to find the gradient of such an energy with respect to the effective potential in the zero-temperature limit. We discuss a density-matrix-based derivation of the gradient that generalizes the previous results to the finite temperature regime, and we describe important optimizations used in our implementation. We have applied our OEP approach to the Hartree-Fock energy expression to perform Exact Exchange (EXX) calculations. We report our EXX results for common semiconductors and ordered phases of hydrogen at zero and finite electronic temperatures. We also discuss issues involved in the implementation of forces within the OEP/EXX approach.

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TYPE Conference YEAR 2006
OSTI
Results 76–100 of 105
Results 76–100 of 105