4.6 Article

Electronic levels and electrical response of periodic molecular structures from plane-wave orbital-dependent calculations

Related references

Note: Only part of the references are listed.
Article Materials Science, Multidisciplinary

Koopmans' condition for density-functional theory

Ismaila Dabo et al.

PHYSICAL REVIEW B (2010)

Review Physics, Condensed Matter

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

Paolo Giannozzi et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2009)

Article Materials Science, Multidisciplinary

Green's function method for elimination of the spurious multipole interaction in the surface/interface slab model

Ikutaro Hamada et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Supercell size scaling of density functional theory formation energies of charged defects

N. D. M. Hine et al.

PHYSICAL REVIEW B (2009)

Article Materials Science, Multidisciplinary

Efficient calculation of the exact exchange energy in periodic systems using a truncated Coulomb potential

James Spencer et al.

PHYSICAL REVIEW B (2008)

Article Materials Science, Multidisciplinary

Electrostatics in periodic boundary conditions and real-space corrections

Ismaila Dabo et al.

PHYSICAL REVIEW B (2008)

Article Physics, Multidisciplinary

Electrical response of molecular systems:: The power of self-interaction corrected kohn-sham theory

T. Koerzdoerfer et al.

PHYSICAL REVIEW LETTERS (2008)

Review Physics, Multidisciplinary

Orbital-dependent density functionals: Theory and applications

Stephan Kummel et al.

REVIEWS OF MODERN PHYSICS (2008)

Article Materials Science, Multidisciplinary

General treatment of the singularities in Hartree-Fock and exact-exchange Kohn-Sham methods for solids

Pierre Carrier et al.

PHYSICAL REVIEW B (2007)

Article Chemistry, Physical

Efficient solution of Poisson's equation with free boundary conditions

Luigi Genovese et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Materials Science, Multidisciplinary

Exact-exchange Kohn-Sham formalism applied to one-dimensional periodic electronic systems

Stefan Rohra et al.

PHYSICAL REVIEW B (2006)

Article Physics, Multidisciplinary

Theory of defect levels and the band gap problem in silicon

Peter A. Schultz

PHYSICAL REVIEW LETTERS (2006)

Article Materials Science, Multidisciplinary

Truncation of periodic image interactions for confined systems

Sohrab Ismail-Beigi

PHYSICAL REVIEW B (2006)

Article Materials Science, Multidisciplinary

Exact Coulomb cutoff technique for supercell calculations

Carlo A. Rozzi et al.

PHYSICAL REVIEW B (2006)

Article Physics, Multidisciplinary

Dielectric response of periodic systems from quantum Monte Carlo calculations

P Umari et al.

PHYSICAL REVIEW LETTERS (2005)

Article Physics, Multidisciplinary

Density functional theory with correct long-range asymptotic behavior

R Baer et al.

PHYSICAL REVIEW LETTERS (2005)

Article Physics, Multidisciplinary

Electrical response of molecular chains from density functional theory -: art. no. 213002

S Kümmel et al.

PHYSICAL REVIEW LETTERS (2004)

Article Chemistry, Physical

Accurate polymer polarizabilities with exact exchange density-functional theory

P Mori-Sanchez et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

Article Physics, Multidisciplinary

Ultranonlocality in time-dependent current-density-functional theory: Application to conjugated polymers

M van Faassen et al.

PHYSICAL REVIEW LETTERS (2002)

Article Chemistry, Physical

A new reciprocal space based treatment of long range interactions on surfaces

P Mináry et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

Article Physics, Multidisciplinary

Charged local defects in extended systems

PA Schultz

PHYSICAL REVIEW LETTERS (2000)