491 citations · 3.4k across the 51 of their papers we have counts for
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AFLUX: The LUX materials search API for the AFLOW data repositories
Frisco Rose, Cormac Toher, Eric Gossett +4
Automated computational materials science frameworks rapidly generate large quantities of materials data useful for accelerated materials design. We have extended the data oriented…
Predicting the lattice thermal conductivity of solids by solving the Boltzmann transport equation: AFLOW - AAPL an automated, accurate and effcient framework
Jose J. Plata, Demet Usanmaz, Pinku Nath +7
One of the most accurate approaches for calculating lattice thermal conductivity, , is solving the Boltzmann transport equation starting from third-order anharmonic force cons…
Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids
Cormac Toher, Corey Oses, Jose J. Plata +8
Thorough characterization of the thermo-mechanical properties of materials requires difficult and time-consuming experiments. This severely limits the availability of data and it i…
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…
High Throughput combinatorial method for fast and robust prediction of lattice thermal conductivity
P. Nath, J. J. Plata, D. Usanmaz +4
The lack of computationally inexpensive and accurate ab-initio based methodologies to predict lattice thermal conductivity, without computing the anharmonic force constants or time…
High-Throughput Prediction of Finite-Temperature Properties using the Quasi-Harmonic Approximation
Pinku Nath, Jose J. Plata, Demet Usunmaz +5
In order to calculate thermal properties in automatic fashion, the Quasi-Harmonic Approximation (QHA) has been combined with the Automatic Phonon Library (APL) and implemented with…