4 papers · 1 filter
Relation between ab initio molecular dynamics and electron-phonon interaction formalisms
T. R. S. Prasanna
The relation between ab initio molecular dynamics formalism and the electron-phonon interaction formalism [P.B. Allen and V. Heine, J. Phys. C 9, 2305 (1976)] is explored. The fund…
Correct form of the electron wavefunction in periodic solids
T. R. S. Prasanna
The Bloch wavefunction leads either to mathematically impossible consequences or suggests that the ground state energy is a function of size and shape when the geometry of large cr…
Analysis of long range order
T. R. S. Prasanna
A first principles analysis of order-disorder transition in alloys shows that ordering energy is a function of temperature due to thermal vibrations. The inter-nuclear potential en…
Probabilistic method to determine electron correlation energy
T. R. S. Prasanna
A new method to determine electron correlation energy is described. This method is based on a better representation of the potential due to interacting electrons that is obtained b…