scholarly journals Nucleus–electron correlation revising molecular bonding fingerprints from the exact wavefunction factorization

2021 ◽  
Vol 155 (10) ◽  
pp. 104111
Author(s):  
Ziyong Chen ◽  
Jun Yang
Author(s):  
H. Rose

The scanning transmission electron microscope offers the possibility of utilizing inelastically scattered electrons. Use of these electrons in addition to the elastically scattered electrons should reduce the scanning time (dose) Which is necessary to keep the quantum noise below a certain level. Hence it should lower the radiation damage. For high resolution, Where the collection efficiency of elastically scattered electrons is small, the use of Inelastically scattered electrons should become more and more favorable because they can all be detected by means of a spectrometer. Unfortunately, the Inelastic scattering Is a non-localized interaction due to the electron-electron correlation, occurring predominantly at the circumference of the atomic electron cloud.


1987 ◽  
Vol 48 (C9) ◽  
pp. C9-851-C9-854 ◽  
Author(s):  
A. ISSOLAH ◽  
j. CHOMILIER ◽  
Y. GARREAU ◽  
G. LOUPIAS

2003 ◽  
Vol 773 ◽  
Author(s):  
Xiefan Lin ◽  
Anthony S. W. Ham ◽  
Natalie A. Villani ◽  
Whye-Kei Lye ◽  
Qiyu Huang ◽  
...  

AbstractStudies of selective adhesion of biological molecules provide a path for understanding fundamental cellular properties. A useful technique is to use patterned substrates, where the pattern of interest has the same length scale as the molecular bonding sites of a cell, in the tens of nanometer range. We employ electrochemical methods to grow anodic alumina, which has a naturally ordered pore structure (interpore spacing of 40 to 400 nm) controlled by the anodization potential. We have also developed methods to selectively fill the alumina pores with materials with contrasting properties. Gold, for example, is electrochemically plated into the pores, and the excess material is removed by backsputter etching. The result is a patterned surface with closely separated islands of Au, surrounded by hydrophilic alumina. The pore spacing, which is determined by fabrication parameters, is hypothesized to have a direct effect on the spatial density of adhesion sites. By attaching adhesive molecules to the Au islands, we are able to observe and study cell rolling and adhesion phenomena. Through the measurements it is possible to estimate the length scale of receptor clusters on the cell surface. This information is useful in understanding mechanisms of leukocytes adhesion to endothelial cells as well as the effect of adhesion molecules adaptation on transmission of extracellular forces. The method also has applications in tissue engineering, drug and gene delivery, cell signaling and biocompatibility design.


Author(s):  
Yuhong Liu ◽  
Anthony Dutoi

<div> <div>A shortcoming of presently available fragment-based methods is that electron correlation (if included) is described at the level of individual electrons, resulting in many redundant evaluations of the electronic relaxations associated with any given fluctuation. A generalized variant of coupled-cluster (CC) theory is described, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction is pre-computed and permanently folded into the effective Hamiltonian. This article provides a high-level description of the CC variant, establishing some useful notation, and it demonstrates the advantage of the proposed paradigm numerically on model systems. A companion article shows that the electronic Hamiltonian of real systems may always be cast in the form demanded. This framework opens a promising path to build finely tunable systematically improvable methods to capture precise properties of systems interacting with a large number of other systems. </div> </div>


2017 ◽  
Author(s):  
Yuhong Liu ◽  
Anthony Dutoi

<div> <div>A shortcoming of presently available fragment-based methods is that electron correlation (if included) is described at the level of individual electrons, resulting in many redundant evaluations of the electronic relaxations associated with any given fluctuation. A generalized variant of coupled-cluster (CC) theory is described, wherein the degrees of freedom are fluctuations of fragments between internally correlated states. The effects of intra-fragment correlation on the inter-fragment interaction is pre-computed and permanently folded into the effective Hamiltonian. This article provides a high-level description of the CC variant, establishing some useful notation, and it demonstrates the advantage of the proposed paradigm numerically on model systems. A companion article shows that the electronic Hamiltonian of real systems may always be cast in the form demanded. This framework opens a promising path to build finely tunable systematically improvable methods to capture precise properties of systems interacting with a large number of other systems. </div> </div>


1988 ◽  
Vol 53 (9) ◽  
pp. 1919-1942 ◽  
Author(s):  
Josef Paldus ◽  
Paul E. S. Wormer ◽  
Marc Benard

The performance of various variational and non-variational approaches to the many-electron correlation problem is examined for a simple four-electron model system consisting of two stretched hydrogen molecules in trapezoidal, rectangular and linear configurations, in which the degree of quasi-degeneracy can be continuously varied from a non-degenerate to an almost degenerate situation. In contrast to an earlier work (K. Jankowski and J. Paldus, Int. J. Quantum Chem. 18, 1243 (1980)) we employ a double-zeta plus polarization basis and examine both single reference and multireference configuration interaction and coupled-cluster-type approaches. The performance of various Davidson-type corrections is also investigated.


2010 ◽  
Vol 97 (6) ◽  
pp. 062114 ◽  
Author(s):  
Yang Wang ◽  
Luxiang Xu ◽  
Yu Sui ◽  
Xianjie Wang ◽  
Jinguang Cheng ◽  
...  

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