Calculations on nonlinear optical properties for large systems
The elongation method
Article
Although the static first hyperpolarizability \(\beta\) β ...
Chapter
The ab initio treatment of external field response in crystalline solids poses particular challenges, since the operator representing the external field must be reformulated so to be consistent with periodic b...
Reference Work Entry In depth
We present an overview of our understanding of how extended materials exposed to an electrostatic field can be treated theoretically. We concentrate on materials that are regular so that they can be approximat...
Book
Chapter
This chapter contains a brief summary of various NLO processes as well as materials that show particularly large responses.
Chapter
There are many chemical systems of interest that are too large to be studied by means of conventional quantum chemistry computational methods
Chapter
In this chapter we discuss the quantum-mechanical treatment of extended systems exposed to electric fields. Special emphasis is put on systems that are regular and so large that they can be considered as being...
Chapter
In this chapter we present our methodologies for calculating L&NLO properties of large systems using the ELG approach. In addition to the issue of linear scaling, the accuracy of the calculated field-free, fin...
Living Reference Work Entry In depth
We present an overview of our understanding of how extended materials exposed to an electrostatic field can be treated theoretically. We concentrate on materials that are regular so that they can be approximat...
Chapter
In this chapter we first give a brief overview of theoretical methods for calculating the responses of smaller or larger, finite systems to electric fields. Subsequently, we concentrate on the quantum-mechanic...
Chapter
The elongation (ELG) method is a theoretical procedure for building up an arbitrary system by adding small fragments, one by one, to an original and growing cluster. In this chapter the basic features of this ...
Chapter and Conference Paper
We review theoretical treatments of large regular non-conducting systems exposed to an electrostatic field. The field will induce a structural change (our primary focus) that depends noticeably upon the surfac...
Article
Whereas the definition of the dipole moment operator for any finite system, independent of its size, is trivial, it is only within the last 1–2 decades that expressions have been proposed (based on the indepen...
Article
An ab initio study of the effect on nonlinear optical (NLO) properties of medium-size polymethineimine (PMI) chains caused by do** with an alkali metal atom along the backbone is presented. Both the electron...
Chapter
We present the linear scaling elongation method for Hartree-Fock and Kohn-Sham electronic structure calculations of either periodic or aperiodic quasi-one-dimensional systems. Linear scaling is achieved throug...
Chapter
Rigorous electronic structure calculations including correlation at all common levels of theory are feasible for large delocalized systems that are locally perturbed using the generic local space approximation...
Article
We identify the energy contributions that govern the interorbital and internuclear angles in the classical covalent structure of H2O. The central atom valence state term plays a primary role in H2O and other AH2 ...