85 citations · 556 across the 12 of their papers we have counts for
12 papers
Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
Luis A. Agapito, Marco Bernardi
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics,…
Charge Transport in Organic Molecular Semiconductors from First Principles: The Band-Like Hole Mobility in Naphthalene Crystal
Nien-En Lee, Jin-Jian Zhou, Luis A. Agapito +1
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry met…
The AFLOW Fleet for Materials Discovery
Cormac Toher, Corey Oses, David Hicks +48
The traditional paradigm for materials discovery has been recently expanded to incorporate substantial data driven research. With the intent to accelerate the development and the d…
Accurate tight-binding Hamiltonians: effective tools for electronic transport and optical spectroscopy from first principles
Pino D'Amico, Luis A. Agapito, Alessandra Catellani +5
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computa…
Accurate Tight-Binding Hamiltonians for 2D and Layered Materials
Luis Agapito, Marco Fornari, Davide Ceresoli +3
We present a scheme to controllably improve the accuracy of tight-binding Hamiltonian matrices derived by projecting the solutions of plane-wave ab initio calculations on atomic or…
Accurate tight-binding Hamiltonian matrices from ab-initio calculations: Minimal basis sets
Luis A. Agapito, Sohrab Ismail-Beigi. Stefano Curtarolo, Marco Fornari +1
Projection of Bloch states obtained from quantum-mechanical calculations onto atomic orbitals is the fastest scheme to construct ab-initio tight-binding Hamiltonian matrices. Howev…