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

Koopmans’ condition for density-functional theory

(2010) Ismaila Dabo et al.   PHYSICAL REVIEW B

Polarizabilities and second hyperpolarizabilities of hydrogen chains using the spin-component-scaled Møller-Plesset second-order method

(2009) Benoît Champagne et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Linear and nonlinear susceptibilities from diffusion quantum Monte Carlo: Application to periodic hydrogen chains

(2009) P. Umari et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

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

(2009) Ikutaro Hamada et al.   PHYSICAL REVIEW B

Hybrid-functional calculations with plane-wave basis sets: Effect of singularity correction on total energies, energy eigenvalues, and defect energy levels

(2009) Peter Broqvist et al.   PHYSICAL REVIEW B

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

(2009) N. D. M. Hine et al.   PHYSICAL REVIEW B

Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers

(2008) Bernard Kirtman et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding and correcting the self-interaction error in the electrical response of hydrogen chains

(2008) Adrienn Ruzsinszky et al.   PHYSICAL REVIEW A

Real-space pseudopotential method for first principles calculations of general periodic and partially periodic systems

(2008) Amir Natan et al.   PHYSICAL REVIEW B

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

(2008) James Spencer et al.   PHYSICAL REVIEW B

Electrostatics in periodic boundary conditions and real-space corrections

(2008) Ismaila Dabo et al.   PHYSICAL REVIEW B

Electrical Response of Molecular Systems: The Power of Self-Interaction Corrected Kohn-Sham Theory

(2008) T. Körzdörfer et al.   PHYSICAL REVIEW LETTERS

Optical Saturation Driven by Exciton Confinement in Molecular Chains: A Time-Dependent Density-Functional Theory Approach

(2008) Daniele Varsano et al.   PHYSICAL REVIEW LETTERS

Orbital-dependent density functionals: Theory and applications

(2008) Stephan Kümmel et al.   REVIEWS OF MODERN PHYSICS