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>

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>

In search of molecular ions for optical cycling: a difficult road

2020 ◽  
Vol 22 (30) ◽  
pp. 17075-17090 ◽  
Author(s):  
Maxim V. Ivanov ◽  
Thomas-C. Jagau ◽  
Guo-Zhu Zhu ◽  
Eric R. Hudson ◽  
Anna I. Krylov
Keyword(s):  
Quantum Information ◽  
Information Science ◽  
Molecular Ions ◽  
Photon Scattering ◽  
Quantum Information Science ◽  
Difficult Road

Optical cycling, a continuous photon scattering off atoms or molecules, is the key tool in quantum information science.

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 Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

2019 ◽  
Author(s):  
Maxim Ivanov ◽  
Felix Bangerter ◽  
Anna I. Krylov
Keyword(s):  
Laser Cooling ◽  
Rational Design ◽  
Information Science ◽  
Earth Metal ◽  
Equation Of Motion ◽  
Laser Cool ◽  
Coupled Cluster ◽  
Metal Derivatives ◽  
High Level ◽  
Cluster Methods

<div> <div> <div> <p>Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Theory and qualitative models can play a central role in narrowing down the vast pool of potential candidates amenable to laser cooling. We report a systematic study of structural and optical proper- ties of alkaline earth metal derivatives in the context of their applicability in laser cooling using equation-of-motion coupled-cluster methods. To rationalize and gen- eralize the results from high-level electronic structure calculations, we develop an effective Hamiltonian model. The model explains the observed trends and suggests new principles for the design of laser-coolable molecules. </p> </div> </div> </div>

scholarly journals Towards a Rational Design of Laser-Coolable Molecules: Insights from Equation-of-Motion Coupled-Cluster Calculations

2019 ◽  
Author(s):  
Maxim Ivanov ◽  
Felix Bangerter ◽  
Anna I. Krylov
Keyword(s):  
Laser Cooling ◽  
Rational Design ◽  
Information Science ◽  
Earth Metal ◽  
Equation Of Motion ◽  
Laser Cool ◽  
Coupled Cluster ◽  
Metal Derivatives ◽  
High Level ◽  
Cluster Methods

<div> <div> <div> <p>Access to cold molecules is critical for quantum information science, design of new sensors, ultracold chemistry, and search of new phenomena. These applications depend on the ability to laser-cool molecules. Theory and qualitative models can play a central role in narrowing down the vast pool of potential candidates amenable to laser cooling. We report a systematic study of structural and optical proper- ties of alkaline earth metal derivatives in the context of their applicability in laser cooling using equation-of-motion coupled-cluster methods. To rationalize and gen- eralize the results from high-level electronic structure calculations, we develop an effective Hamiltonian model. The model explains the observed trends and suggests new principles for the design of laser-coolable molecules. </p> </div> </div> </div>

Visible-light Photoresponse of Nitrogen-doped TiO2: Excited State Studies Using Time-dependent Density Functional Theory and Equation-of-Motion Coupled Cluster Methods

2010 ◽  
Vol 1263 ◽  
Author(s):  
Niranjan Govind ◽  
Roger Rousseau ◽  
Amity Andersen ◽  
Karol Kowalski
Keyword(s):  
Excited State ◽  
Density Functional ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Experimental Findings ◽  
High Level ◽  
Cluster Methods ◽  
Compare And Contrast

AbstractTo shed light on the nature of the electronic states at play in N-doped TiO2 nanoparticles, we have performed detailed ground and excited state calculations on pure and N-doped TiO2 rutile using an embedding model. We have validated our model by comparing ground-state embedded results with those obtained from periodic DFT calculations. Our results are consistent with periodic calculations. Using this embedding model we have performed B3LYP based TDDFT calculations of the excited state spectrum. We have also studied the lowest excitations using high-level equation-of-motion coupled cluster (EOMCC) approaches involving all single and inter-band double excitations. We compare and contrast the nature of the excitations in detail for the pure and doped systems using these calculations. Our calculations indicate a lowering of the bandgap and confirm the role of the N3- states on the UV/Vis spectrum of N-doped TiO2 rutile supported by experimental findings.

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