Wave functions for double electron escape and Wannier-type threshold laws

1997 ◽  
Author(s):  
J. H. Macek
Keyword(s):  
Wave Functions ◽  
Double Electron ◽  
Electron Escape ◽  
Threshold Laws

Equation-of-Motion Coupled-Cluster Method with Double Electron-Attaching Operators: Theory, Implementation, and Benchmarks

2020 ◽  
Author(s):  
Sahil Gulania ◽  
Eirik Fadum Kjønstad ◽  
John F. Stanton ◽  
Henrik Koch ◽  
Anna Krylov
Keyword(s):  
Particle Density ◽  
Equation Of Motion ◽  
Wave Functions ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Bond Breaking ◽  
Coupled Cluster Method ◽  
Density Matrices ◽  
Double Electron ◽  
Structure Patterns

<div> <div> <div> <p>We report a production-level implementation of equation-of-motion coupled-cluster method with double electron- attaching EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we can compare EOM-DEA- CCSD wave-functions with wave-functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD capable of treating diradicals, bond-breaking, and some types of conical intersection. </p> </div> </div> </div>

scholarly journals Equation-of-Motion Coupled-Cluster Method with Double Electron-Attaching Operators: Theory, Implementation, and Benchmarks

2020 ◽  
Author(s):  
Sahil Gulania ◽  
Eirik Fadum Kjønstad ◽  
John F. Stanton ◽  
Henrik Koch ◽  
Anna Krylov
Keyword(s):  
Particle Density ◽  
Equation Of Motion ◽  
Wave Functions ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Bond Breaking ◽  
Coupled Cluster Method ◽  
Density Matrices ◽  
Double Electron ◽  
Structure Patterns

<div> <div> <div> <p>We report a production-level implementation of equation-of-motion coupled-cluster method with double electron- attaching EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we can compare EOM-DEA- CCSD wave-functions with wave-functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD capable of treating diradicals, bond-breaking, and some types of conical intersection. </p> </div> </div> </div>

scholarly journals Equation-of-Motion Coupled-Cluster Method with Double Electron-Attaching Operators: Theory, Implementation, and Benchmarks

2020 ◽  
Author(s):  
Sahil Gulania ◽  
Eirik Fadum Kjønstad ◽  
John F. Stanton ◽  
Henrik Koch ◽  
Anna Krylov
Keyword(s):  
Particle Density ◽  
Equation Of Motion ◽  
Wave Functions ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Bond Breaking ◽  
Coupled Cluster Method ◽  
Density Matrices ◽  
Double Electron ◽  
Structure Patterns

<div> <div> <div> <p>We report a production-level implementation of equation-of-motion coupled-cluster method with double electron- attaching EOM operators of 2p and 3p1h types, EOM-DEA-CCSD. This ansatz, suitable for treating electronic structure patterns that can be described as two-electrons-in-many orbitals, represents a useful addition to EOM-CC family of methods. We analyze the performance of EOM-DEA-CCSD for energy differences and molecular properties. By considering reduced quantities, such as state and transition one-particle density matrices, we can compare EOM-DEA- CCSD wave-functions with wave-functions computed by other EOM-CCSD methods. The benchmarks illustrate that EOM-DEA-CCSD capable of treating diradicals, bond-breaking, and some types of conical intersection. </p> </div> </div> </div>

Magnetotunneling spectroscopy imaging of electron wave functions in self-assembled InAs quantum dots

2001 ◽  
Vol 171 (12) ◽  
pp. 1365
Author(s):  
E.E. Vdovin ◽  
Yu.N. Khanin ◽  
Yu.V. Dubrovskii ◽  
A. Veretennikov ◽  
A. Levin ◽  
...  
Keyword(s):  
Quantum Dots ◽  
Wave Functions ◽  
Electron Wave ◽  
Inas Quantum Dots ◽  
Self Assembled

Direct Observation of Chain Lengths and Conformations in Oligofluorene Distributions from Controlled Polymerization by Double Electron-Electron Resonance

2019 ◽  
Author(s):  
Dennis Bücker ◽  
Annika Sickinger ◽  
Julian D. Ruiz Perez ◽  
Manuel Oestringer ◽  
Stefan Mecking ◽  
...  
Keyword(s):  
Chain Length ◽  
Length Distribution ◽  
Catalyst System ◽  
Chain Conformation ◽  
Controlled Polymerization ◽  
Chain Length Distribution ◽  
Electron Resonance ◽  
Double Electron ◽  
The Individual ◽  
Double Electron Electron Resonance

Synthetic polymers are mixtures of different length chains, and their chain length and chain conformation is often experimentally characterized by ensemble averages. We demonstrate that Double-Electron-Electron-Resonance (DEER) spectroscopy can reveal the chain length distribution, and chain conformation and flexibility of the individual n-mers in oligo-(9,9-dioctylfluorene) from controlled Suzuki-Miyaura Coupling Polymerization (cSMCP). The required spin-labeled chain ends were introduced efficiently via a TEMPO-substituted initiator and chain terminating agent, respectively, with an in situ catalyst system. Individual precise chain length oligomers as reference materials were obtained by a stepwise approach. Chain length distribution, chain conformation and flexibility can also be accessed within poly(fluorene) nanoparticles.

Gravity as the curvature of the wave function of the universe.

2019 ◽  
Author(s):  
Vitaly Kuyukov
Keyword(s):  
Wave Function ◽  
Wave Functions ◽  
Main Task ◽  
Reference Systems ◽  
Theory Of Relativity ◽  
General Theory Of Relativity ◽  
Principle Of Equivalence ◽  
Relative Wave Function ◽  
New Equation ◽  
The Universe

Modern general theory of relativity considers gravity as the curvature of space-time. The theory is based on the principle of equivalence. All bodies fall with the same acceleration in the gravitational field, which is equivalent to locally accelerated reference systems. In this article, we will affirm the concept of gravity as the curvature of the relative wave function of the Universe. That is, a change in the phase of the universal wave function of the Universe near a massive body leads to a change in all other wave functions of bodies. The main task is to find the form of the relative wave function of the Universe, as well as a new equation of gravity for connecting the curvature of the wave function and the density of matter.

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