A direct algorithm for self‐consistent‐field linear response theory and application to C60: Excitation energies, oscillator strengths, and frequency‐dependent polarizabilities

1993 ◽  
Vol 99 (2) ◽  
pp. 1262-1270 ◽  
Author(s):  
Horst Weiss ◽  
Reinhart Ahlrichs ◽  
Marco Häser
Keyword(s):  
Linear Response ◽  
Linear Response Theory ◽  
Oscillator Strengths ◽  
Direct Algorithm ◽  
Response Theory ◽  
Excitation Energies ◽  
Frequency Dependent ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

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.

Linear-scaling implementation of molecular response theory in self-consistent field electronic-structure theory

2007 ◽  
Vol 126 (15) ◽  
pp. 154108 ◽  
Author(s):  
Sonia Coriani ◽  
Stinne Høst ◽  
Branislav Jansík ◽  
Lea Thøgersen ◽  
Jeppe Olsen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electronic Structure Theory ◽  
Structure Theory ◽  
Linear Scaling ◽  
Molecular Response ◽  
Response Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals Calculation of excitation energies from the CC2 linear response theory using Cholesky decomposition

2014 ◽  
Vol 140 (10) ◽  
pp. 104111 ◽  
Author(s):  
Pablo Baudin ◽  
José Sánchez Marín ◽  
Inmaculada García Cuesta ◽  
Alfredo M. J. Sánchez de Merás
Keyword(s):  
Linear Response ◽  
Linear Response Theory ◽  
Cholesky Decomposition ◽  
Response Theory ◽  
Excitation Energies
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