Showing 1–16 of 16 results
/ Date/ Name
May 2, 2008Band Offsets at the Si/SiO$_2$ Interface from Many-Body Perturbation TheoryFeb 9, 2011Transport properties of molecular junctions from many-body perturbation theoryMay 16, 1995A scaling hypothesis for corrections to total energy and stress in plane- wave based ab initio calculationsNov 26, 2008Spin-Transport in Defective Graphene NanoribbonsFeb 28, 2013Origin of magnetism and quasiparticles properties in Cr-doped TiO$_2$Sep 6, 1995Ab initio study of the volume dependence of dynamical and thermodynamical properties of siliconMay 6, 2008Hybrid exchange-correlation functional for accurate prediction of the electronic and structural properties of ferroelectric oxidesSep 18, 2013Accuracy of generalized gradient approximation functionals for density functional perturbation theory calculationsOct 27, 2017The PseudoDojo: Training and grading a 85 element optimized norm-conserving pseudopotential tableNov 29, 2013Structural, electronic, vibrational and dielectric properties of LaBGeO$_5$ from first principlesNov 1, 1995Parallelisation of algorithms for ab initio computation of material propertiesSep 21, 2017Automation methodologies and large-scale validation for $GW$, towards high-throughput $GW$ calculationsJan 12, 2021CZTS Raman spectra beyond kesterite: a first-principles studyOct 18, 2016First-principles investigation of the structural, dynamical and dielectric properties of kesterite, stannite and PMCA phases of Cu2ZnSnS4Jan 6, 2005Room temperature Peierls distortion in small radius nanotubesMar 20, 2012The bandstructure of gold from many-body perturbation theory