Nonempirical semilocal density functionals for correcting the self-interaction of polaronic states
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A review is given of recent angle-resolved photoemission (ARPES) experiments and analyses on a series of layered charge density wave materials. Important aspects of ARPES are recalled in view of its capability for bulk band, Fermi surface and spectral func ...
Using a density functional approach, we study structural and electronic properties of the 4H(0001)-SiC/SiO2 interface. Through the sequential use of classical and ab initio simulation methods, we generate an abrupt model structure which describes the trans ...
Increasing awareness that popular functionals fail to describe many energies accurately has ended expectations of black-box DFT usage. The performance of nine d. functionals, compared by computing the bond sepn. energies of 72 illustrative hydrocarbons wit ...
The Quantum-ESPRESSO package is a multipurpose and multi-platform software for ab-initio calculations of condensed matter (periodic and disordered) systems. Codes in the package are based on density functional theory and on a plane wave/pseudopotential des ...
