Zobrazeno 1 - 10
of 93
pro vyhledávání: '"Agapito, Luis A."'
Autor:
Agapito, Luis A., Bernardi, Marco
Publikováno v:
Phys. Rev. B 97, 235146 (2018)
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics, phase transitions, and superconductivity. We present a new ab initio m
Externí odkaz:
http://arxiv.org/abs/1803.06374
Autor:
Toher, Cormac, Oses, Corey, Hicks, David, Gossett, Eric, Rose, Frisco, Nath, Pinku, Usanmaz, Demet, Ford, Denise C., Perim, Eric, Calderon, Camilo E., Plata, Jose J., Lederer, Yoav, Jahnátek, Michal, Setyawan, Wahyu, Wang, Shidong, Xue, Junkai, Rasch, Kevin, Chepulskii, Roman V., Taylor, Richard H., Gomez, Geena, Shi, Harvey, Supka, Andrew R., Orabi, Rabih Al Rahal Al, Gopal, Priya, Cerasoli, Frank T., Liyanage, Laalitha, Wang, Haihang, Siloi, Ilaria, Agapito, Luis A., Nyshadham, Chandramouli, Hart, Gus L. W, Carrete, Jesús, Legrain, Fleur, Mingo, Natalio, Zurek, Eva, Isayev, Olexandr, Tropsha, Alexander, Sanvito, Stefano, Hanson, Robert M., Takeuchi, Ichiro, Mehl, Michael J., Kolmogorov, Aleksey N., Yang, Kesong, D'Amico, Pino, Calzolari, Arrigo, Costa, Marcio, De Gennaro, Riccardo, Nardelli, Marco Buongiorno, Fornari, Marco, Levy, Ohad, Curtarolo, Stefano
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 deployment of new technologies, the AFLOW Fleet for computational mater
Externí odkaz:
http://arxiv.org/abs/1712.00422
Publikováno v:
Phys. Rev. B 97, 115203 (2018)
Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately
Externí odkaz:
http://arxiv.org/abs/1712.00490
Autor:
D'Amico, Pino, Agapito, Luis A., Catellani, Alessandra, Ruini, Alice, Curtarolo, Stefano, Fornari, Marco, Nardelli, Marco Buongiorno, Calzolari, Arrigo
Publikováno v:
Phys. Rev. B 94, 165166 (2016)
The calculations of electronic transport coefficients and optical properties require a very dense interpolation of the electronic band structure in reciprocal space that is computationally expensive and may have issues with band crossing and degenera
Externí odkaz:
http://arxiv.org/abs/1608.05685
Autor:
Agapito, Luis, Fornari, Marco, Ceresoli, Davide, Ferretti, Andrea, Curtarolo, Stefano, Nardelli, Marco Buongiorno
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 orbital basis sets. By systematically increasing the completeness of the
Externí odkaz:
http://arxiv.org/abs/1601.02657
Autor:
Agapito, Luis A., Curtarolo, Sohrab Ismail-Beigi. Stefano, Fornari, Marco, Nardelli, Marco Buongiorno
Publikováno v:
Phys. Rev. B 93, 035104 (2016)
Projection of Bloch states obtained from quantum-mechanical calculations onto atomic orbitals is the fastest scheme to construct ab-initio tight-binding Hamiltonian matrices. However, the presence of spurious states and unphysical hybridizations of t
Externí odkaz:
http://arxiv.org/abs/1509.02558
Autor:
Gopal, Priya, Fornari, Marco, Curtarolo, Stefano, Agapito, Luis A., Liyanage, Laalitha S. I., Nardelli, Marco Buongiorno
We study the physical properties of Zn$X$ ($X$=O, S, Se, Te) and Cd$X$ ($X$=O, S, Se, Te) in the zinc-blende, rock-salt, and wurtzite structures using the recently developed fully $ab$ $initio$ pseudo-hybrid Hubbard density functional ACBN0. We find
Externí odkaz:
http://arxiv.org/abs/1505.05245
The accurate prediction of the electronic properties of materials at a low computational expense is a necessary conditions for the development of effective high-throughput quantum-mechanics (HTQM) frameworks for accelerated materials discovery. HTQM
Externí odkaz:
http://arxiv.org/abs/1406.3259
Autor:
Agapito, Luis A., Ferretti, Andrea, Calzolari, Arrigo, Curtarolo, Stefano, Nardelli, Marco Buongiorno
We present a straightforward, noniterative projection scheme that can represent the electronic ground state of a periodic system on a finite atomic-orbital-like basis, up to a predictable number of electronic states and with controllable accuracy. By
Externí odkaz:
http://arxiv.org/abs/1310.0060
Using ab initio electronic structure calculations we investigate the change of the band structure and the nu_0 topological invariant in HgSe (non-centrosymmetric system) under two different type of uniaxial strain along the [001] and [110] directions
Externí odkaz:
http://arxiv.org/abs/1302.4125