Calculating vibrational excitation energies using tensor-decomposed vibrational coupled-cluster response theory

2021 ◽  
Vol 154 (5) ◽  
pp. 054113
Author(s):  
Niels Kristian Madsen ◽  
Rasmus Berg Jensen ◽  
Ove Christiansen
Keyword(s):  
Vibrational Excitation ◽  
Coupled Cluster ◽  
Response Theory ◽  
Excitation Energies

scholarly journals How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

2019 ◽  
Author(s):  
Kaushik Nanda ◽  
Marta L. Vidal ◽  
Rasmus Faber ◽  
Sonia Coriani ◽  
Anna Krylov
Keyword(s):  
Cross Sections ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Response Theory ◽  
Excitation Energies ◽  
X Ray ◽  
X Ray Scattering ◽  
Novel Approach ◽  
Response Equation ◽  
Divergent Behavior

<div>We present a novel approach for computing resonant inelastic X-ray scattering (RIXS) cross sections within the equation-of-motion coupled-cluster (EOM-CC) framework. The approach is based on recasting the sum-over-state expressions for RIXS moments into a compact form by using damped response theory. Damped response formalism allows one to circumvent problems of divergent behavior of the response equation in the resonant regime. However, the convergence of response equations in the X-ray frequency range is often erratic due to the resonant nature of the virtual core-excited states embedded in the valence ionization continuum. We demonstrate that this problematic behavior can be avoided by extending the core-valence separation (CVS) scheme, which decouples the valence-occupied and core-occupied excitation manifolds, into the response domain. The accuracy of the CVS-enabled damped response theory, implemented within the EOM-EE-CCSD (EOM-CC for excitation energies with single and double excitations) framework, is assessed by comparison against damped EOM-EE-CCSD response calculations. The capabilities of the new approach are illustrated by calculations of RIXS cross sections for benzene and benzene radical cation.</div>

scholarly journals How to Stay out of Trouble in RIXS Calculations Within the Equation-of-Motion Coupled-Cluster Damped Response Theory Framework? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

2019 ◽  
Author(s):  
Kaushik Nanda ◽  
Marta L. Vidal ◽  
Rasmus Faber ◽  
Sonia Coriani ◽  
Anna Krylov
Keyword(s):  
Cross Sections ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Response Theory ◽  
Excitation Energies ◽  
X Ray ◽  
X Ray Scattering ◽  
Novel Approach ◽  
Response Equation ◽  
Divergent Behavior

<div>We present a novel approach for computing resonant inelastic X-ray scattering (RIXS) cross sections within the equation-of-motion coupled-cluster (EOM-CC) framework. The approach is based on recasting the sum-over-state expressions for RIXS moments into a compact form by using damped response theory. Damped response formalism allows one to circumvent problems of divergent behavior of the response equation in the resonant regime. However, the convergence of response equations in the X-ray frequency range is often erratic due to the resonant nature of the virtual core-excited states embedded in the valence ionization continuum. We demonstrate that this problematic behavior can be avoided by extending the core-valence separation (CVS) scheme, which decouples the valence-occupied and core-occupied excitation manifolds, into the response domain. The accuracy of the CVS-enabled damped response theory, implemented within the EOM-EE-CCSD (EOM-CC for excitation energies with single and double excitations) framework, is assessed by comparison against damped EOM-EE-CCSD response calculations. The capabilities of the new approach are illustrated by calculations of RIXS cross sections for benzene and benzene radical cation.</div>

scholarly journals How to Stay out of Trouble in RIXS Calculations Within Equation-of-Motion Coupled-Cluster Damped Response Theory? Safe Hitchhiking in the Excitation Manifold by Means of Core-Valence Separation

2019 ◽  
Author(s):  
Kaushik Nanda ◽  
Marta L. Vidal ◽  
Rasmus Faber ◽  
Sonia Coriani ◽  
Anna Krylov
Keyword(s):  
Cross Sections ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Response Theory ◽  
Excitation Energies ◽  
X Ray ◽  
X Ray Scattering ◽  
Novel Approach ◽  
Response Equation ◽  
Divergent Behavior

<div>We present a novel approach for computing resonant inelastic X-ray scattering (RIXS) cross sections within the equation-of-motion coupled-cluster (EOM-CC) framework. The approach is based on recasting the sum-over-state expressions for RIXS moments into a compact form by using damped response theory. Damped response formalism allows one to circumvent problems of divergent behavior of the response equation in the resonant regime. However, the convergence of response equations in the X-ray frequency range is often erratic due to the resonant nature of the virtual core-excited states embedded in the valence ionization continuum. We demonstrate that this problematic behavior can be avoided by extending the core-valence separation (CVS) scheme, which decouples the valence-occupied and core-occupied excitation manifolds, into the response domain. The accuracy of the CVS-enabled damped response theory, implemented within the EOM-EE-CCSD (EOM-CC for excitation energies with single and double excitations) framework, is assessed by comparison against damped EOM-EE-CCSD response calculations. The capabilities of the new approach are illustrated by calculations of RIXS cross sections for benzene and benzene radical cation.</div>

Gauge-origin independent magneto-optical activity within coupled cluster response theory

2000 ◽  
Vol 113 (9) ◽  
pp. 3561-3572 ◽  
Author(s):  
Sonia Coriani ◽  
Christof Hättig ◽  
Poul Jørgensen ◽  
Trygve Helgaker
Keyword(s):  
Optical Activity ◽  
Coupled Cluster ◽  
Response Theory

The extended explicitly-correlated second-order approximate coupled-cluster singles and doubles ansatz suitable for response theory

2019 ◽  
Vol 150 (18) ◽  
pp. 184110 ◽  
Author(s):  
Sebastian Höfener ◽  
Nils Schieschke ◽  
Wim Klopper ◽  
Andreas Köhn
Keyword(s):  
Second Order ◽  
Coupled Cluster ◽  
Response Theory ◽  
Explicitly Correlated
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