scholarly journals Numerically accurate linear response-properties in the configuration-interaction singles (CIS) approximation

2015 ◽  
Vol 17 (47) ◽  
pp. 31453-31462 ◽  
Author(s):  
Jakob S. Kottmann ◽  
Sebastian Höfener ◽  
Florian A. Bischoff
Keyword(s):  
Configuration Interaction ◽  
Linear Response ◽  
Spatial Extent ◽  
Ethylene Molecule ◽  
Response Properties

The spatial extent of the singlet 21B3u excitation of the ethylene molecule. The depicted box is 50 bohr wide.

A First Principles Approach for Partitioning Linear Response Properties into Additive and Cooperative Contributions

2018 ◽  
Author(s):  
Daniel Lambrecht ◽  
Eric Berquist
Keyword(s):  
First Principles ◽  
Linear Response ◽  
Building Blocks ◽  
Field Method ◽  
Response Property ◽  
Response Properties ◽  
Consistent Field ◽  
Molecular Building Blocks ◽  
Self Consistent ◽  
Self Consistent Field

We present a first principles approach for decomposing molecular linear response properties into orthogonal (additive) plus non-orthogonal/cooperative contributions. This approach enables one to 1) identify the contributions of molecular building blocks like functional groups or monomer units to a given response property and 2) quantify cooperativity between these contributions. In analogy to the self consistent field method for molecular interactions, SCF(MI), we term our approach LR(MI). The theory, implementation and pilot data are described in detail in the manuscript and supporting information.

Dynamic Fields and Response Properties

2020 ◽  
pp. 473-554
Author(s):  
Jochen Autschbach
Keyword(s):  
Absorption Coefficient ◽  
Linear Response ◽  
Optical Rotation ◽  
Polarized Light ◽  
Linear Response Theory ◽  
Time Dependent ◽  
Electronic Transitions ◽  
Orbital Theory ◽  
Response Properties ◽  
Set Up

It is shown how electronic transitions can be induced by the interaction with an electromagnetic wave of a suitable frequency. The rate of a transition between two electronic states induced by a time-dependent field is derived. The transition rate expression is used to calculate the absorption coefficient due to electronic transitions. The differential absorption coefficient for left and right circular polarized light is specific to chiral molecules and has different signs for a pair of enantiomers. The discussion then shifts to general functions describing the response of an atom or molecule to an external. The ideas developed thus far are then applied to the dynamic polarizability, molecular linear response functions in general, and the optical rotation. Linear response theory is set up within time-dependent molecular orbital theory. The Chapter concludes with a discussion of non-linear response properties and two-photon absorption.

Excitation energies in Be: A comparison of multiconfigurational linear response and full configuration interaction calculations

1986 ◽  
Vol 85 (11) ◽  
pp. 6544-6549 ◽  
Author(s):  
Richard L. Graham ◽  
Danny L. Yeager ◽  
Jeppe Olsen ◽  
Poul Jo/rgensen ◽  
Robert Harrison ◽  
...  
Keyword(s):  
Configuration Interaction ◽  
Linear Response ◽  
Excitation Energies ◽  
Full Configuration Interaction ◽  
Configuration Interaction Calculations

An analysis of dynamic linear response properties atRPA level

1995 ◽  
Vol 54 (4) ◽  
pp. 223-234 ◽  
Author(s):  
Martin J. Packer ◽  
Barry T. Pickup
Keyword(s):  
Linear Response ◽  
Response Properties
Sign in / Sign up

Export Citation Format

Share Document