5,348 research outputs found

### Performance of the coupled cluster singles and doubles method on two-dimensional quantum dots

An implementation of the coupled-cluster single- and double excitations
(CCSD) method on two-dimensional quantum dots is presented. Advantages and
limitations are studied through comparison with other high accuracy approaches
for two to eight confined electrons. The possibility to effectively use a very
large basis set is found to be an important advantage compared to full
configuration interaction implementations. For the two to eight electron ground
states, with a confinement strength close to what is used in experiments, the
error in the energy introduced by truncating triple excitations and beyond is
shown to be on the same level or less than the differences in energy given by
two different Quantum Monte Carlo methods. Convergence of the iterative
solution of the coupled cluster equations is, for some cases, found for
surprisingly weak confinement strengths even when starting from a
non-interacting basis. The limit where the missing triple and higher
excitations become relevant is investigated through comparison with full
Configuration Interaction results.Comment: 11 pages, 1 figure, 5 table

### Effects of screened Coulomb impurities on autoionizing two-electron resonances in spherical quantum dots

In a recent paper (Phys. Rev. B {\bf 78}, 075316 (2008)), Sajeev and Moiseyev
demonstrated that the bound-to-resonant transitions and lifetimes of
autoionizing states in spherical quantum dots can be controlled by varying the
confinment strength. In the present paper, we report that such control can in
some cases be compromised by the presence of Coulomb impurities. It is
demonstrated that a screened Coulomb impurity placed in the vicinity of the dot
center can lead to bound-to-resonant transitions and to avoided crossings-like
behavior when the screening of the impurity charge is varied. It is argued that
these properties also can have impact on electron transport through quantum dot
arrays

### Coupled-cluster calculations of properties of Boron atom as a monovalent system

We present relativistic coupled-cluster (CC) calculations of energies,
magnetic-dipole hyperfine constants, and electric-dipole transition amplitudes
for low-lying states of atomic boron. The trivalent boron atom is
computationally treated as a monovalent system. We explore performance of the
CC method at various approximations. Our most complete treatment involves
singles, doubles and the leading valence triples. The calculations are done
using several approximations in the coupled-cluster (CC) method. The results
are within 0.2-0.4% of the energy benchmarks. The hyperfine constants are
reproduced with 1-2% accuracy

### "Dressing" lines and vertices in calculations of matrix elements with the coupled-cluster method and determination of Cs atomic properties

We consider evaluation of matrix elements with the coupled-cluster method.
Such calculations formally involve infinite number of terms and we devise a
method of partial summation (dressing) of the resulting series. Our formalism
is built upon an expansion of the product $C^\dagger C$ of cluster amplitudes
$C$ into a sum of $n$-body insertions. We consider two types of insertions:
particle/hole line insertion and two-particle/two-hole
random-phase-approximation-like insertion. We demonstrate how to ``dress''
these insertions and formulate iterative equations. We illustrate the dressing
equations in the case when the cluster operator is truncated at single and
double excitations. Using univalent systems as an example, we upgrade
coupled-cluster diagrams for matrix elements with the dressed insertions and
highlight a relation to pertinent fourth-order diagrams. We illustrate our
formalism with relativistic calculations of hyperfine constant $A(6s)$ and
$6s_{1/2}-6p_{1/2}$ electric-dipole transition amplitude for Cs atom. Finally,
we augment the truncated coupled-cluster calculations with otherwise omitted
fourth-order diagrams. The resulting analysis for Cs is complete through the
fourth-order of many-body perturbation theory and reveals an important role of
triple and disconnected quadruple excitations.Comment: 16 pages, 7 figures; submitted to Phys. Rev.

### Effect of dopant atoms on local superexchange in cuprate superconductors: a perturbative treatment

Recent scanning tunneling spectroscopy experiments have provided evidence
that dopant impurities in high- Tc superconductors can strongly modify the
electronic structure of the CuO2 planes nearby, and possibly influence the
pairing. To investigate this connection, we calculate the local magnetic
superexchange J between Cu ions in the presence of dopants within the framework
of the three-band Hubbard model, up to fifth-order in perturbation theory. We
demonstrate that the sign of the change in J depends on the relative
dopant-induced spatial variation of the atomic levels in the CuO2 plane,
contrary to results obtained within the one-band Hubbard model. We discuss some
realistic cases and their relevance for theories of the pairing mechanism in
the cupratesComment: 5 pages, 4 figures, revised versio

### Geometry of effective Hamiltonians

We give a complete geometrical description of the effective Hamiltonians
common in nuclear shell model calculations. By recasting the theory in a
manifestly geometric form, we reinterpret and clarify several points. Some of
these results are hitherto unknown or unpublished. In particular, commuting
observables and symmetries are discussed in detail. Simple and explicit proofs
are given, and numerical algorithms are proposed, that improve and stabilize
common methods used today.Comment: 1 figur

### Partitioning technique for a discrete quantum system

We develop the partitioning technique for quantum discrete systems. The graph
consists of several subgraphs: a central graph and several branch graphs, with
each branch graph being rooted by an individual node on the central one. We
show that the effective Hamiltonian on the central graph can be constructed by
adding additional potentials on the branch-root nodes, which generates the same
result as does the the original Hamiltonian on the entire graph. Exactly
solvable models are presented to demonstrate the main points of this paper.Comment: 7 pages, 2 figure

### Properties from relativistic coupled-cluster without truncation: hyperfine constants of $^{25}{\rm Mg}^+$, $^{43}{\rm Ca}^+$, $^{87}{\rm Sr}^+$ and $^{137}{\rm Ba}^+$

We demonstrate an iterative scheme for coupled-cluster properties
calculations without truncating the dressed properties operator. For
validation, magnetic dipole hyperfine constants of alkaline Earth ions are
calculated with relativistic coupled-cluster and role of electron correlation
examined. Then, a detailed analysis of the higher order terms is carried out.
Based on the results, we arrive at an optimal form of the dressed operator.
Which we recommend for properties calculations with relativistic
coupled-cluster theory.Comment: 13 pages, 4 figures, 5 table

### Fock space relativistic coupled-Cluster calculations of Two-Valence Atoms

We have developed an all particle Fock-space relativistic coupled-cluster
method for two-valence atomic systems. We then describe a scheme to employ the
coupled-cluster wave function to calculate atomic properties. Based on these
developments we calculate the excitation energies, magnetic hyperfine constants
and electric dipole matrix elements of Sr, Ba and Yb. Further more, we
calculate the electric quadrupole HFS constants and the electric dipole matrix
elements of Sr$^+$, Ba$^+$ and Yb$^+$. For these we use the one-valence
coupled-cluster wave functions obtained as an intermediate in the two-valence
calculations. We also calculate the magnetic dipole hyperfine constants of
Yb$^+$.Comment: 23 pages, 12 figures, 10 tables typos are corrected and some minor
modifications in some of the section

### The magnetic form factor of the deuteron in chiral effective field theory

We calculate the magnetic form factor of the deuteron up to O(eP^4) in the
chiral EFT expansion of the electromagnetic current operator. The two LECs
which enter the two-body part of the isoscalar NN three-current operator are
fit to experimental data, and the resulting values are of natural size. The
O(eP^4) description of G_M agrees with data for momentum transfers Q^2 < 0.35
GeV^2.Comment: 4 pages, 2 figure

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