Screened hybrid density functionals applied to solids J Paier, M Marsman, K Hummer, G Kresse, IC Gerber, JG Ángyán
The Journal of chemical physics 124 (15), 2006
2688 2006 Reproducibility in density functional theory calculations of solids K Lejaeghere, G Bihlmayer, T Björkman, P Blaha, S Blügel, V Blum, ...
Science 351 (6280), aad3000, 2016
1362 2016 The Perdew–Burke–Ernzerhof exchange-correlation functional applied to the G2-1 test set using a plane-wave basis set J Paier, R Hirschl, M Marsman, G Kresse
The Journal of chemical physics 122 (23), 2005
1028 2005 Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections M Shishkin, M Marsman, G Kresse
Physical review letters 99 (24), 246403, 2007
841 2007 Hybrid functionals applied to extended systems M Marsman, J Paier, A Stroppa, G Kresse
Journal of Physics: Condensed Matter 20 (6), 064201, 2008
767 2008 Why does the B3LYP hybrid functional fail for metals? J Paier, M Marsman, G Kresse
The Journal of chemical physics 127 (2), 2007
674 2007 Accurate surface and adsorption energies from many-body perturbation theory L Schimka, J Harl, A Stroppa, A Grüneis, M Marsman, F Mittendorfer, ...
Nature materials 9 (9), 741-744, 2010
624 2010 Towards efficient band structure and effective mass calculations for III-V direct band-gap semiconductors YS Kim, M Marsman, G Kresse, F Tran, P Blaha
Physical Review B—Condensed Matter and Materials Physics 82 (20), 205212, 2010
379 2010 Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations C Franchini, R Podloucky, J Paier, M Marsman, G Kresse
Physical Review B—Condensed Matter and Materials Physics 75 (19), 195128, 2007
372 2007 Dielectric properties and excitons for extended systems from hybrid functionals J Paier, M Marsman, G Kresse
Physical Review B—Condensed Matter and Materials Physics 78 (12), 121201, 2008
328 2008 Electric control of magnetization and interplay between orbital ordering and ferroelectricity in a multiferroic metal–organic framework A Stroppa, P Jain, P Barone, M Marsman, JM Perez‐Mato, AK Cheetham, ...
Angewandte Chemie International Edition 50 (26), 5847-5850, 2011
313 2011 Making the random phase approximation to electronic correlation accurate A Grüneis, M Marsman, J Harl, L Schimka, G Kresse
The Journal of chemical physics 131 (15), 2009
303 2009 Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method J Sun, M Marsman, GI Csonka, A Ruzsinszky, P Hao, YS Kim, G Kresse, ...
Physical Review B—Condensed Matter and Materials Physics 84 (3), 035117, 2011
282 2011 Second-order Møller–Plesset perturbation theory applied to extended systems. I. Within the projector-augmented-wave formalism using a plane wave basis set M Marsman, A Grüneis, J Paier, G Kresse
The Journal of chemical physics 130 (18), 2009
255 2009 Second-order Møller–Plesset perturbation theory applied to extended systems. II. Structural and energetic properties A Grüneis, M Marsman, G Kresse
The Journal of Chemical Physics 133 (7), 2010
204 2010 Broken symmetries in the crystalline and magnetic structures of γ -iron M Marsman, J Hafner
Physical Review B 66 (22), 224409, 2002
169 2002 Maximally localized Wannier functions in LaMnO3 within PBE+ U, hybrid functionals and partially self-consistent GW: an efficient route to construct ab initio tight-binding … C Franchini, R Kováčik, M Marsman, SS Murthy, J He, C Ederer, G Kresse
Journal of Physics: Condensed Matter 24 (23), 235602, 2012
163 2012 Natural orbitals for wave function based correlated calculations using a plane wave basis set A Grüneis, GH Booth, M Marsman, J Spencer, A Alavi, G Kresse
Journal of chemical theory and computation 7 (9), 2780-2785, 2011
156 2011 E Bauer, RT Khan, H Michor, E Royanian, A Grytsiv, ...
Physical Review B—Condensed Matter and Materials Physics 80 (6), 064504, 2009
148 2009 Structural and magnetic isomers of small Pd and Rh clusters: an ab initio density functional study T Futschek, M Marsman, J Hafner
Journal of Physics: Condensed Matter 17 (38), 5927, 2005
148 2005 