Calculations on nonlinear optical properties for large systems
The elongation method
Page
%P
17 Result(s)
within
Bernard Kirtman
English
-
Article
Factors determining bond angles from a classical valence bond perspective. Covalent structure of H2O
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 ...
-
Chapter
Local Space Approximation Methods for Correlated Electronic Structure Calculations in Large Delocalized Systems that are Locally Perturbed
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...
-
Chapter
Elongation Method: Towards Linear Scaling for Electronic Structure of Random Polymers and other Quasilinear Materials
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...
-
Article
On the dipolar electric field response of large systems
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
Alkali metal do** effect on static first hyperpolarizabilities of PMI chains
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 and Conference Paper
On Converse Piezoelectricity
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...
-
Book
-
Chapter
Survey of Nonlinear Optical Materials
This chapter contains a brief summary of various NLO processes as well as materials that show particularly large responses.
-
Chapter
Future Prospects
There are many chemical systems of interest that are too large to be studied by means of conventional quantum chemistry computational methods
-
Chapter
Quantum-Mechanical Treatment of Responses to Electric Fields—Extended Systems
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
Applications of the Elongation Method to NLO Properties
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
The Response of Extended Systems to Electrostatic Fields
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
Quantum-Mechanical Treatment of Responses to Electric Fields—Molecular Systems
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 Method
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 ...
-
Reference Work Entry In depth
The Response of Extended Systems to Electrostatic Fields
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
Response Properties of Periodic Materials Subjected to External Electric and Magnetic Fields
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...
-
Article
Ab initio calculation of nonlinear optical properties for chiral carbon nanotubes. Second harmonic generation and dc-Pockels effect
Although the static first hyperpolarizability \(\beta\) β ...
