Calculations on nonlinear optical properties for large systems: The elongation method (SpringerBriefs in Molecular Science) - Softcover

Gu, Feng Long

Softcover

ISBN 10: 3319110675 ISBN 13: 9783319110677

Verlag: Springer, 2014

Inhaltsangabe

<P>FOR DESIGN PURPOSES ONE NEEDS TO RELATE THE STRUCTURE OF PROPOSED MATERIALS TO THEIR NLO (NONLINEAR OPTICAL) AND OTHER PROPERTIES, WHICH IS A SITUATION WHERE THEORETICAL APPROACHES CAN BE VERY HELPFUL IN PROVIDING SUGGESTIONS FOR CANDIDATE SYSTEMS THAT SUBSEQUENTLY CAN BE SYNTHESIZED AND STUDIED EXPERIMENTALLY. THIS BRIEF DESCRIBES THE QUANTUM-MECHANICAL TREATMENT OF THE RESPONSE TO ONE OR MORE EXTERNAL OSCILLATING ELECTRIC FIELDS FOR MOLECULAR AND MACROSCOPIC, CRYSTALLINE SYSTEMS. TO CALCULATE NLO PROPERTIES OF LARGE SYSTEMS, A LINEAR SCALING GENERALIZED ELONGATION METHOD FOR THE EFFICIENT AND ACCURATE CALCULATION IS INTRODUCED. THE READER SHOULD BE AWARE THAT THIS TREATMENT IS PARTICULARLY FEASIBLE FOR COMPLICATED THREE-DIMENSIONAL AND/OR DELOCALIZED SYSTEMS THAT ARE INTRACTABLE WHEN APPLIED TO CONVENTIONAL OR OTHER LINEAR SCALING METHODS.</P>

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Reseña del editor:

For design purposes one needs to relate the structure of proposed materials to their NLO (nonlinear optical) and other properties, which is a situation where theoretical approaches can be very helpful in providing suggestions for candidate systems that subsequently can be synthesized and studied experimentally. This brief describes the quantum-mechanical treatment of the response to one or more external oscillating electric fields for molecular and macroscopic, crystalline systems. To calculate NLO properties of large systems, a linear scaling generalized elongation method for the efficient and accurate calculation is introduced. The reader should be aware that this treatment is particularly feasible for complicated three-dimensional and/or delocalized systems that are intractable when applied to conventional or other linear scaling methods.

Über diese Auflage

• Verlag: Springer
• Erscheinungsdatum: 2014
• ISBN 10: 3319110675
• ISBN 13: 9783319110677
• Einband: Tapa blanda
• Anzahl der Seiten: 112