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Accurate computation of the electron-phonon interaction contribution to the total energy
Shilpa Paul, Mogadalai Pandurangan Gururajan, Amrita Bhattacharya +1
The standard Hamiltonian of a coupled electron-phonon system is based on second-order perturbation theory. The EPI contribution in the standard Hamiltonian consists of two terms, t…
Theoretical issues in the accurate computation of the electron-phonon interaction contribution to the total energy
Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya +1
We report the computation of the Standard Hamiltonian of a coupled electron-phonon system by accurately computing the electron-phonon interaction (EPI) contribution to the total en…
Electron-phonon interaction contribution to the total energy of group IV semiconductor polymorphs: evaluation and implications
R. Arjun Varma, Shilpa Paul, Anup Itale +8
In density functional theory (DFT) based total energy studies, the van der Waals (vdW) and zero-point vibrational energy (ZPVE) correction terms are included to obtain energy diffe…
Role of thermal vibrations in magnetic phase transitions
T. R. S. Prasanna
We address and resolve the fundamental contradiction that has existed from the earliest studies on magnetic phase transitions between theoretical models that ignore the role of the…
Physical meaning of the Ewald sum method
T. R. S. Prasanna
The electrostatic potential and energy of point charges in a real crystal, in the presence of thermal vibrations, is obtained as a special case of the Fourier method. Incorporating…