Publications by authors named "Fabien Tran"

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What is the optimal mGGA exchange functional for solids?
Péter Kovács, Fabien Tran, Peter Blaha, Georg K H Madsen

J Chem Phys· September 2022

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Efficient and improved prediction of the band offsets at semiconductor heterojunctions from meta-GGA density functionals: A benchmark study.
Arghya Ghosh, Subrata Jana, Tomáš Rauch, Fabien Tran, Miguel A L Marques

J Chem Phys· September 2022

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Similarity Clustering for Representative Sets of Inorganic Solids for Density Functional Testing.
Péter Kovács, Fabien Tran, Allan Hanbury, Georg K H Madsen

J Chem Theory Comput· January 2022

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Bandgap of two-dimensional materials: Thorough assessment of modern exchange-correlation functionals.
Fabien Tran, Jan Doumont, Leila Kalantari, Peter Blaha, Tomáš Rauch

J Chem Phys· September 2021

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Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals.
Abhilash Patra, Subrata Jana, Prasanjit Samal, Fabien Tran, Leila Kalantari

J Phys Chem C Nanomater Interfaces· May 2021

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Validation of Pseudopotential Calculations for the Electronic Band Gap of Solids.
Pedro Borlido, Jan Doumont, Fabien Tran, Miguel A L Marques, Silvana Botti

J Chem Theory Comput· June 2020

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WIEN2k: An APW+lo program for calculating the properties of solids.
Peter Blaha, Karlheinz Schwarz, Fabien Tran, Robert Laskowski, Georg K H Madsen

J Chem Phys· February 2020

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Publisher's Note: "On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy" [J. Chem. Phys. 151, 161102 (2019)].
Fabien Tran, Jan Doumont, Peter Blaha, Miguel A L Marques, Silvana Botti

J Chem Phys· December 2019

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On the calculation of the bandgap of periodic solids with MGGA functionals using the total energy.
Fabien Tran, Jan Doumont, Peter Blaha, Miguel A L Marques, Silvana Botti

J Chem Phys· October 2019

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Large-Scale Benchmark of Exchange-Correlation Functionals for the Determination of Electronic Band Gaps of Solids.
Pedro Borlido, Thorsten Aull, Ahmad W Huran, Fabien Tran, Miguel A L Marques

J Chem Theory Comput· September 2019

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Comparative study of the PBE and SCAN functionals: The particular case of alkali metals.
Péter Kovács, Fabien Tran, Peter Blaha, Georg K H Madsen

J Chem Phys· April 2019

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Orbital-free approximations to the kinetic-energy density in exchange-correlation MGGA functionals: Tests on solids.
Fabien Tran, Péter Kovács, Leila Kalantari, Georg K H Madsen, Peter Blaha

J Chem Phys· October 2018

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Importance of the Kinetic Energy Density for Band Gap Calculations in Solids with Density Functional Theory.
Fabien Tran, Peter Blaha

J Phys Chem A· May 2017

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Rungs 1 to 4 of DFT Jacob's ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids.
Fabien Tran, Julia Stelzl, Peter Blaha

J Chem Phys· May 2016

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How close are the Slater and Becke-Roussel potentials in solids?
Fabien Tran, Peter Blaha, Karlheinz Schwarz

J Chem Theory Comput· October 2015

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Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh.
Marcella Iannuzzi, Fabien Tran, Roland Widmer, Thomas Dienel, Kevin Radican

Phys Chem Chem Phys· June 2014

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Hybrid functionals for solids with an optimized Hartree-Fock mixing parameter.
David Koller, Peter Blaha, Fabien Tran

J Phys Condens Matter· October 2013

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Nonlocal van der Waals functionals: the case of rare-gas dimers and solids.
Fabien Tran, Jürg Hutter

J Chem Phys· May 2013

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[Not Available].
Fabien Tran

Phys Lett A· January 2012

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Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential.
Fabien Tran, Peter Blaha

Phys Rev Lett· June 2009

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