scholarly journals Towards a rational design of laser-coolable molecules: insights from equation-of-motion coupled-cluster calculations

2019 ◽  
Vol 21 (35) ◽  
pp. 19447-19457 ◽  
Author(s):  
Maxim V. Ivanov ◽  
Felix H. Bangerter ◽  
Anna I. Krylov
Keyword(s):  
Rational Design ◽  
Information Science ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Quantum Information Science ◽  
Cold Molecules ◽  
Cluster Calculations ◽  
New Sensors ◽  
New Phenomena ◽  
Coupled Cluster Calculations

Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena.

scholarly journals Bound and continuum-embedded states of cyanopolyyne anions

2018 ◽  
Vol 20 (7) ◽  
pp. 4805-4817 ◽  
Author(s):  
Wojciech Skomorowski ◽  
Sahil Gulania ◽  
Anna I. Krylov
Keyword(s):  
Excited States ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

Equation-of-motion coupled-cluster calculations reveal systematic trends across bound and continuum-embedded excited states in cyanopolyyne anions.

In Search of Molecular Ions for Optical Cycling: A Difficult Road

2020 ◽  
Author(s):  
Maxim Ivanov ◽  
Thomas-C. Jagau ◽  
Guo-Zhu Zhu ◽  
Eric R. Hudson ◽  
Anna Krylov
Keyword(s):  
Information Science ◽  
Equation Of Motion ◽  
Molecular Ions ◽  
Coupled Cluster ◽  
Photon Scattering ◽  
Quantum Information Science ◽  
Neutral Species ◽  
Cluster Methods ◽  
Structure Patterns ◽  
Difficult Road

<div> <div> <div> <p>Optical cycling, a continuous photon scattering off atoms or molecules, plays a central role in the quantum information science. While optical cycling has been experimentally achieved for many neutral species, few molecular ions have been investigated. We present a systematic theoretical search for diatomic molecular ions suitable for optical cycling using equation-of-motion coupled-cluster methods. Inspired by the electronic structure patterns of laser-cooled neutral molecules, we establish the design principles for molecular ions and explore various possible cationic molecular frameworks. The results show identifying a perfect molecular ion for optical cycling is challenging, yet possible. Among various possible diatomic molecules we suggest several candidates, which require further attention from both theory and experiment: YF+, SiO+, PN+, SiBr+, and BO+. </p> </div> </div> </div>

Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene

2014 ◽  
Vol 118 (39) ◽  
pp. 9087-9093 ◽  
Author(s):  
Han-Shi Hu ◽  
Kiran Bhaskaran-Nair ◽  
Edoardo Aprà ◽  
Niranjan Govind ◽  
Karol Kowalski
Keyword(s):  
Large Scale ◽  
Open Shell ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Triplet States ◽  
Cluster Calculations ◽  
Shell Equation ◽  
Β Carotene ◽  
Coupled Cluster Calculations
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