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An Introduction to Nonequilibrium Many
An Introduction to Nonequilibrium Many

Electronic transport for armchair graphene nanoribbons with a
Electronic transport for armchair graphene nanoribbons with a

... the series of tunneling peaks in Fig. 1 may be from the chiral nature of the relativistic particles in the AGNR [12–19]. However, one should notice that the ratio of width to length for AGNR in this Letter (about 1) is much smaller than that in Ref. [19], where this ratio is much larger than 5. For ...
Supplementary Material
Supplementary Material

Chemical Bonding II
Chemical Bonding II

Photo-Ionization of Noble Gases: A Demonstration of Hybrid
Photo-Ionization of Noble Gases: A Demonstration of Hybrid

Lecture 20: Density Operator Formalism 1 Density Operator
Lecture 20: Density Operator Formalism 1 Density Operator

Creation of entangled states in coupled quantum dots via adiabatic... C. Creatore, R. T. Brierley, R. T. Phillips,
Creation of entangled states in coupled quantum dots via adiabatic... C. Creatore, R. T. Brierley, R. T. Phillips,

UNIVERSITY OF CALICUT (Abstract)
UNIVERSITY OF CALICUT (Abstract)

Angular Momentum and Central Forces
Angular Momentum and Central Forces

Optical and Magnetic Properties of Copper(II) compounds.
Optical and Magnetic Properties of Copper(II) compounds.

Closed-Form Expressions for the Matrix Exponential
Closed-Form Expressions for the Matrix Exponential

... be written in terms of the matrices I = A0 , A, . . . , An−1 . Thus, any infinite series, such as the one corresponding to exp A, may be rewritten in terms of the n powers A0 , A, . . . , An−1 . By exploiting this fact one can recover Equation (1). Reciprocally, given A, one can construct a matrix B ...
Physics 451 - BYU Physics and Astronomy
Physics 451 - BYU Physics and Astronomy

Calculating Floquet states of large quantum systems: A
Calculating Floquet states of large quantum systems: A

What is absolutely continuous spectrum?
What is absolutely continuous spectrum?

... question we address here concerns the characterization of spectral types (e.g.– pure point, singular continuous, absolutely continuous). Although these spectral types are completely determined by the boundary values of the resolvent, their dynamical characterizations in terms of the physical propert ...
A - Basics of electronic structure and Molecular bounding (Diatomic
A - Basics of electronic structure and Molecular bounding (Diatomic

When Gold Is Not Noble: Nanoscale Gold
When Gold Is Not Noble: Nanoscale Gold

... between the adsorbed gold cluster and the underlying magnesia surface, and in all cases the adsorbed molecule is found to be activated to a peroxo O2* molecular state20,21 with a weakened highly stretched intramolecular bond length (1.41-1.46 Å) compared to that in the free molecule (1.24 Å). On the ...
introduction of a quantum of time ("chronon")
introduction of a quantum of time ("chronon")

molecular geometry
molecular geometry

... energy and therefore corresponds to a  bonding orbital, while the other molecular orbital raises the energy and therefore corresponds to a * antibonding orbital (note we use a * to indicate an antibonding orbital). We often also indicate the starting atomic orbitals. ...
PyProp - A Python Framework for Propagating the Time
PyProp - A Python Framework for Propagating the Time

(pdf)
(pdf)

... primarily dissociative or reactive the calculation was terminated when the norm of the wave function remaining on the grid was negligible. Otherwise the trajectory was terminated when the distance between the atom and the center of mass of the molecule is larger than r2max, where we chose r2max ⫽8 Å ...
A Variational Approach to the Schrödinger–Poisson System
A Variational Approach to the Schrödinger–Poisson System

... wave packet size is proved in terms of the linear momentum variance via the derivation of a dispersive equation (see Eq. (27) below) in which the total energy operator is also involved. Some consequences are also extracted from this equation in the repulsive case. In Section 4 we obtain optimal boun ...
Applications of Functional Analysis in Quantum Scattering Theory
Applications of Functional Analysis in Quantum Scattering Theory

Exam 2
Exam 2

Calculated electron dynamics in an electric field
Calculated electron dynamics in an electric field

Quantum Mechanics- wave function
Quantum Mechanics- wave function

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Coupled cluster

Coupled cluster (CC) is a numerical technique used for describing many-body systems. Its most common use is as one of several post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry. It essentially takes the basic Hartree–Fock molecular orbital method and constructs multi-electron wavefunctions using the exponential cluster operator to account for electron correlation. Some of the most accurate calculations for small to medium-sized molecules use this method.The method was initially developed by Fritz Coester and Hermann Kümmel in the 1950s for studying nuclear physics phenomena, but became more frequently used when in 1966 Jiři Čížek (and later together with Josef Paldus) reformulated the method for electron correlation in atoms and molecules. It is now one of the most prevalent methods in quantum chemistry that includes electronic correlation.CC theory is simply the perturbative variant of the Many Electron Theory (MET) of Oktay Sinanoğlu, which is the exact (and variational) solution of the many electron problem, so it was also called ""Coupled Pair MET (CPMET)"". J. Čížek used the correlation function of MET and used Goldstone type perturbation theory to get the energy expression while original MET was completely variational. Čížek first developed the Linear-CPMET and then generalized it to full CPMET in the same paper in 1966. He then also performed an application of it on benzene molecule with O. Sinanoğlu in the same year. Because MET is somewhat difficult to perform computationally, CC is simpler and thus, in today's computational chemistry, CC is the best variant of MET and gives highly accurate results in comparison to experiments.
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