WebMay 27, 2024 · Density functional perturbation theory (DFPT) calculations. The DFT calculations were carried out using the Vienna Ab-initio simulation package (VASP) 90,91. WebJul 28, 2016 · Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility.
Computational Materials Science: An Introduction
WebThe theoretical phonon spectrum is obtained according to the density functional perturbation theory (DFPT) [45,46] with 2 × 2 × 1 supercell, and the phonon band structures are calculated by the Phonopy package . The ab-initio molecular dynamics (AIMD) simulations for 56-atom supercell under NPT ensemble from 300 to 2100 K with … WebApr 10, 2024 · The phonon dispersion curves and partial phonon density of states (PhDOS) were calculated by PHONOPY [28] and VASP codes according to the density functional perturbation theory (DFPT) [29]. Phonon frequencies were read from the 2nd order force constants that obtained by static calculation. ipcc report breck bednar
LEPSILON: static dielectric matrix, ion-clamped piezoelectric tensor ...
WebDec 6, 2015 · I have calculated dynamical matrix using Density Functional Perturbation theory (IBRION=8) using VASP for phonon calculations. The system is 2X2X2 supercell containing 32 La, 16 As, and 16 Bi ... WebOct 3, 2014 · Phys. Rev. B 90, 155405 (2014) - Band alignment of semiconductors from density-functional theory and many-body perturbation theory Band alignment of semiconductors from density-functional theory and many-body perturbation theory Yoyo Hinuma, Andreas Grüneis, Georg Kresse, and Fumiyasu Oba Phys. Rev. B 90, … WebMar 14, 2024 · density-functional-theory; vasp; numerical-convergence; Share. Cite. Improve this question. Follow asked Mar 14, 2024 at 5:32 ... or using it implicitly by solving the perturbation theory equations iteratively for the dielectric response. Beyond gradient optimisation. There are two additional methods which are commonly used: … ipcc report 2021 executive summary