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**Harvard**

Engberg, U. (1996) *Computer Simulations in Materials Physics: Time-scales and Accuracy*. Göteborg : Chalmers University of Technology

** BibTeX **

@book{

Engberg1996,

author={Engberg, Urban},

title={Computer Simulations in Materials Physics: Time-scales and Accuracy},

abstract={Computer simulations are expected to play an increasingly important role within materials physics in the future. Owing to a combination of accurate physical approximations, improved implementations of these approximations, and the exponentially increasing power of computers, problems can now be solved on length and time-scales which were unimaginable only a decade ago.<p /> I discuss this development and suggest probable future trends. I support my arguments with several applications and calculations: an investigation of crystalline B<sub>2</sub>O<sub>3</sub> highlights the importance of carefully considering the limitations of the underlying physical approximations. Work on the structure of .kappa.Al<sub>2</sub>O<sub>3</sub> demonstrates the possibility of performing structural analysis of complicated structures which goes beyond the mere eproduction of known experimental data. Calculations using pseudo-atomic-orbitals illustrate the limitations of incomplete basis sets. Simulations of H diffusion in Pd using transition state theory show the feasibility of treating phenomena occurring on time-scales which are otherwise not immediately accessible to accurate atomic-scale simulations. Quantum Monte Carlo calculations on H diffusion on Ni(100) show that also low-temperature tunneling processes can be handled.<p /> Combining these results with current and recent work of others I conclude that the future of computational materials physics looks very bright indeed.},

publisher={Institutionen för teknisk fysik, Chalmers tekniska högskola,},

place={Göteborg},

year={1996},

keywords={computer simulations, materials physics, density functional theory, pseudopotentials, basis sets, O(N), transition state theory, quantum Monte Carlo},

}

** RefWorks **

RT Dissertation/Thesis

SR Print

ID 1037

A1 Engberg, Urban

T1 Computer Simulations in Materials Physics: Time-scales and Accuracy

YR 1996

AB Computer simulations are expected to play an increasingly important role within materials physics in the future. Owing to a combination of accurate physical approximations, improved implementations of these approximations, and the exponentially increasing power of computers, problems can now be solved on length and time-scales which were unimaginable only a decade ago.<p /> I discuss this development and suggest probable future trends. I support my arguments with several applications and calculations: an investigation of crystalline B<sub>2</sub>O<sub>3</sub> highlights the importance of carefully considering the limitations of the underlying physical approximations. Work on the structure of .kappa.Al<sub>2</sub>O<sub>3</sub> demonstrates the possibility of performing structural analysis of complicated structures which goes beyond the mere eproduction of known experimental data. Calculations using pseudo-atomic-orbitals illustrate the limitations of incomplete basis sets. Simulations of H diffusion in Pd using transition state theory show the feasibility of treating phenomena occurring on time-scales which are otherwise not immediately accessible to accurate atomic-scale simulations. Quantum Monte Carlo calculations on H diffusion on Ni(100) show that also low-temperature tunneling processes can be handled.<p /> Combining these results with current and recent work of others I conclude that the future of computational materials physics looks very bright indeed.

PB Institutionen för teknisk fysik, Chalmers tekniska högskola,

LA eng

OL 30