Calculations on nonlinear optical properties for large systems
The elongation method
Article
Article
The investigations of one-dimensional periodic associations of benzo-2,1,3-chalcogendiazoles have been carried out by the elongation method. S, Se and Te chalcogens have been in use. For the polymers, band str...
Article
A quantum-chemical analysis of the central metal effect on the (hyper)polarizabilities of meso-meso-linked metalloporphyrin (MP) oligomers was carried out using elongation finite-field (ELG-FF) method. It is foun...
Article
The elongation method has been applied to elucidate the spin-dependent behavior of the pyrrole-based spin-polarized molecular wire containing 1-pyrrolylphenyl nitronyl nitroxide with oligothiophene units under...
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...
Article
The elongation method, developed in our groups, is an ab initio method approaching order O(N) type scalability with high efficiency and high accuracy (error <10−8 au/atom in total energy compared to the conventio...
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...
Article
Geometry optimization using the elongation method is developed at the Hartree–Fock level of theory. The formalism of elongation energy gradient and its accuracy have been validated by model systems calculation...
Article
A simple way to improve the accuracy of the fragmentation methods is proposed. The formalism was applied to the elongation (ELG) method at restricted open-shell Hartree-Fock (ROHF) level of theory. The α-helix...
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...
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 ...
Article
DFT calculations in both gaseous phase and solution are carried out to investigate the degradation mechanism of tetrabromobisphenol A (TBBPA) under photocatalytic UV/Fenton conditions. It is found that there e...
Article
We propose a new pathway for the adsorption of benzyl alcohol on the surface of TiO2 and the formation of interfacial surface complex (ISC). The reaction free energies and reaction kinetics were thoroughly invest...