First principles structure calculations using the general potential LAPW method
We have developed a completely general first principles self-consistent full-potential linearized-augmented-plane-wave (LAPW) method program within the density functional formalism to calculate electronic band structure, total energy, pressure and other quantities. No symmetry assumptions are used f...
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| Format: | Others |
| Language: | English |
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W&M ScholarWorks
1985
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| Online Access: | https://scholarworks.wm.edu/etd/1539623758 https://scholarworks.wm.edu/cgi/viewcontent.cgi?article=3637&context=etd |