Calculation of longitudinal polarizability and second hyperpolarizability of polyacetylene with the coupled perturbed Hartree-Fock/Kohn-Sham scheme: Where it is shown how finite oligomer chains tend to the infinite periodic polymer

On the dipolar electric field response of large systems

(2011) Michael Springborg et al.   THEORETICAL CHEMISTRY ACCOUNTS

Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: A comparison of LDA, PBE, PBE0, B3LYP, and HF results

(2010) Roberto Orlando et al.   JOURNAL OF CHEMICAL PHYSICS

Termination effects in electric field polarization of periodic quasi-one-dimensional systems

(2010) Michael Springborg et al.   PHYSICAL REVIEW B

On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional

(2009) Peter A. Limacher et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizabilities of Polyacetylene from a Field-Counteracting Semilocal Functional

(2009) A. Karolewski et al.   Journal of Chemical Theory and Computation

Coupled perturbed Hartree-Fock for periodic systems: The role of symmetry and related computational aspects

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code.

(2008) Mauro Ferrero et al.   JOURNAL OF CHEMICAL PHYSICS

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

The calculation of static polarizabilities of 1-3D periodic compounds. the implementation in the crystal code

(2008) Mauro Ferrero et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY