Calculations on nonlinear optical properties for large systems
The elongation method
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Article
Calculation of Frequency-Dependent Polarizabilities of Quasi-One-Dimensional Systems
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Article
Electronic structures and nonlinear optical properties of supramolecular associations of benzo-2,1,3-chalcogendiazoles by the elongation method
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...
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Article
Theoretical study on nonlinear optical properties of metalloporphyrin using elongation method
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...
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Article
Application of the elongation method to the electronic structure of spin-polarized molecular wire under electric field
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...
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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...
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Article
Highly accurate O(N) method for delocalized systems
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...
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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...
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Article
Geometry optimization for large systems by the elongation method
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...
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Article
Open AccessIntermediate electrostatic field for the elongation method
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...
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Book
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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.
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Future Prospects
There are many chemical systems of interest that are too large to be studied by means of conventional quantum chemistry computational methods
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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...
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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...
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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...
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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 ...
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Article
Theoretical study on the sequential reduction and oxidation mechanism for tetrabromobisphenol A degradation under photocatalytic UV/Fenton conditions
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...
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Article
DFT study of benzyl alcohol/TiO2 interfacial surface complex: reaction pathway and mechanism of visible light absorption
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...
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Article
Heavy metal pollution in immobile and mobile components of lentic ecosystems—a review
With growing population and urbanization, there is an increasing exploitation of natural resources, and this often results to environmental pollution. In this review, the levels of heavy metal in lentic compar...
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Article
Nifedipine degradation by an electro-oxidation process using titanium-based RuO2–IrO2–TiO2 mixed metal oxide electrode
The interest in new emerging pollutants (NEPs) does not only focus on the main compounds but also the degradation or intermediate products. It is important to have an effective primary treatment for the remova...
