6 citations · 6 across the 4 of their papers we have counts for
4 papers
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…
Critical role of electron-phonon interactions in determining the relative stability of Boron Nitride polymorphs
Shilpa Paul, M. P. Gururajan, Amrita Bhattacharya +1
Despite several first principles studies, the relative stability of BN polymorphs remains controversial. The stable polymorph varies between the cubic (c-BN) and hexagonal (h-BN) d…
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…