Comment on ‘‘Size consistency and size extensivity of linear response properties using the perturbed electron propagator’’ [J. Chem. Phys. 102, 8967 (1995)]

1996 ◽  
Vol 104 (3) ◽  
pp. 1166-1167 ◽  
Author(s):  
Benoît Champagne ◽  
D. H. Mosley ◽  
J. G. Fripiat ◽  
J. M. André ◽  
Yngve Öhrn
Keyword(s):  
Linear Response ◽  
Chem Phys ◽  
Size Consistency ◽  
Response Properties ◽  
Electron Propagator ◽  
Size Extensivity

Gauge invariance of linear response properties using the perturbed electron propagator

1995 ◽  
Vol 102 (15) ◽  
pp. 6128-6144 ◽  
Author(s):  
Michael Deleuze ◽  
Martin J. Packer ◽  
Barry T. Pickup ◽  
David J. Wilton
Keyword(s):  
Gauge Invariance ◽  
Linear Response ◽  
Response Properties ◽  
Electron Propagator

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.

scholarly journals How do Parity Violating Weak Nuclear Interactions Influence Rovibrational Frequencies in Chiral Molecules?

2000 ◽  
Vol 214 (5) ◽  
Author(s):  
M. Quack ◽  
J. Stohner
Keyword(s):  
General Theory ◽  
Linear Response ◽  
Molecular Geometry ◽  
Nuclear Interaction ◽  
Rotational Transition ◽  
Chem Phys ◽  
Transition Frequency ◽  
Chiral Molecules ◽  
Accurate Calculation ◽  
Frequency Shifts

We outline the general theory as well as various approximations to the accurate calculation of vibrational and rotational transition frequency shifts between enantiomers of chiral molecules due to the parity violating weak nuclear interaction. The calculation of the effective parity violating potentials as a function of molecular geometry is mainly based on our recent, accurate Multiconfiguration-Linear Response approach (MC-LR, RPA and CASSCF, Berger and Quack, J. Chem. Phys.

Reflections on size-extensivity, size-consistency and generalized extensivity in many-body theory

2005 ◽  
Vol 103 (15-16) ◽  
pp. 2277-2298 ◽  
Author(s):  
Marcel Nooijen * ◽  
K. R. Shamasundar ◽  
Debashis Mukherjee
Keyword(s):  
Many Body ◽  
Size Consistency ◽  
Many Body Theory ◽  
Size Extensivity ◽  
Body Theory
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