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DMol3 Code
From molecules to solids with the DMol3 approach
B. Delley Paul Scherrer Institut, WHGA/123, CH-5232 Villigen PSI, Switzerland ABSTRACT Recent extensions of the DMol 3 DMol 3 local orbital density functional method for band struc…
QUANTUM ESPRESSO
Advanced capabilities for materials modelling with Quantum ESPRESSO
P Giannozzi 1 , O Andreussi 2,9 , T Brumme 3 , O Bunau 4 , M Buongiorno Nardelli 5 , M Calandra 4 , R Car 6 , C Cavazzoni 7 , D Ceresoli 8 , M Cococcioni 9 Show full author list Publishe…
