Although our microscopic view of solids is still evolving, for a large class of materials one can construct a useful first principles or ''standard model'' of solids which is sufficiently robust to explain and predict many physical properties. Both electronic and structural properties can be studied
Importance of nonlinear core corrections for density-functional based pseudopotential calculations
β Scribed by Porezag, Dirk; Pederson, Mark R.; Liu, Amy Y.
- Book ID
- 121439244
- Publisher
- The American Physical Society
- Year
- 1999
- Tongue
- English
- Weight
- 189 KB
- Volume
- 60
- Category
- Article
- ISSN
- 1098-0121
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π SIMILAR VOLUMES
## Abstract Experimental results [1] for the reflection coefficient of shock compressed xenon are compared with results from quantum molecular dynamics calculations with density functional theory (DFT). The real part of the optical conductivity is calculated within the KuboβGreenwood formalism and
## Abstract A modified regional selfβinteraction correction (mRSIC) method is proposed for obtaining accurate coreβexcitation energies in timeβdependent density functional theory (TDDFT) calculations. The mRSIC method is an improvement of the RSIC method (Tsuneda et al. J Comput Chem 2003, 24, 1592