Search results for "wave function"
showing 10 items of 395 documents
Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations.
2015
We present a formalism and an implementation for calculating spin-orbit couplings (SOCs) within the EOM-CCSD (equation-of-motion coupled-cluster with single and double substitutions) approach. The following variants of EOM-CCSD are considered: EOM-CCSD for excitation energies (EOM-EE-CCSD), EOM-CCSD with spin-flip (EOM-SF-CCSD), EOM-CCSD for ionization potentials (EOM-IP-CCSD) and electron attachment (EOM-EA-CCSD). We employ a perturbative approach in which the SOCs are computed as matrix elements of the respective part of the Breit-Pauli Hamiltonian using zeroth-order non-relativistic wave functions. We follow the expectation-value approach rather than the response-theory formulation for p…
One-particle Green's function
2013
In this chapter we get acquainted with the one-particle Green's function G , or simply the Green's function. The chapter is divided in three parts. In the first part (Section 6.1) we illustrate what kind of physical information can be extracted from the different Keldysh components of G . The aim of this first part is to introduce some general concepts without being too formal. In the second part (Section 6.2) we calculate the noninteracting Green's function. Finally in the third part (Sections 6.3 and 6.4) we consider the interacting Green's function and derive several exact properties. We also discuss other physical (and measurable) quantities that can be calculated from G and that are re…
On fermionic shadow wave functions for strongly correlated multi-reference systems based on a single Slater determinant
2015
We demonstrate that extending the Shadow Wave Function to fermionic systems facilitates to accurately calculate strongly-correlated multi-reference systems such as the stretched H2 molecule. This development considerably extends the scope of electronic structure calculations and enables to efficiently recover the static correlation energy using just a single Slater determinant.
Theoretical investigation of the self-trapped hole in alkali halides. I. Long-range effects within the model hamiltonian approach
1994
A small-radius polaron model of the self-trapped hole (Vk-center) in alkali halide crystals is presented. Along with the usual contributions, the electronic polarization is also included in accordance with the electronic polaron theory of Toyozawa. It is shown that the exact solution of the problem within the Landau-Pekar approximation leads to multi-hole quantum states accompanied by the relevant electronic and lattice polarizations. As an example the KCl crystal is considered, for which the Vk-center structure as well as the self-trapping energy are computed. While solving our equations, the local symmetry of the defect is taken into account allowing us to consider a comparatively spread …
Multifractal Properties of Eigenstates in Weakly Disordered Two-Dimensional Systems without Magnetic Field
1992
In order to investigate the electronic states in weakly disordered 2D samples very large (up to 180 000 * 180 000) secular matrices corresponding to the Anderson Hamiltonian are diagonalized. The analysis of the resulting wave functions shows multifractal fluctuations on all length scales in the considered systems. The set of generalized (fractal) dimensions and the singularity spectrum of the fractal measure are determined in order to completely characterize the eigenfunctions.
Production of exotic tetraquarks QQq¯q¯ in heavy-ion collisions at the LHC
2019
We investigate the production of exotic tetraquarks, $QQ\overline{q}\overline{q}\ensuremath{\equiv}{T}_{QQ}$ ($Q=c$ or $b$ and $q=u$ or $d$), in relativistic heavy-ion collisions using the quark coalescence model. The ${T}_{QQ}$ yield is given by the overlap of the density matrix of the constituents in the emission source with the Wigner function of the produced tetraquark. The tetraquark wave function is obtained from exact solutions of the four-body problem using realistic constituent models. The production yields are typically one order of magnitude smaller than previous estimations based on simplified wave functions for the tetraquarks. We also evaluate the consequences of the partial r…
Electromagnetic form factors of the nucleon in a relativistic quark pair creation model
2001
We study the effects of the | qqq q\bar{q} > component of the hadronic wave function on the description of the electromagnetic structure of the nucleon. Starting with a qqq baryonic wave function which describes the baryonic and mesonic low energy spectrum, the extra q\bar{q} pair is generated through a relativistic version of the 3P_0 model. It is shown that this model leads to a renormalization of the quark mass that allows one to construct a conserved electromagnetic current. We conclude that these dynamical relativistic corrections play an important role in reproducing the Q2 dependence of the electromagnetic form factors at low Q^2.
Spin-restricted open-shell coupled-cluster theory
1997
Spin-restricted CC theory is suggested as a new approach for the treatment of high-spin open-shell systems in CC theory. Spin constraints are imposed on the wave function in the sense that the projected spin eigenvalue equations are fulfilled within the (truncated) excitation space. These constraints allow a reduction in the number of independent amplitudes, thus decreasing the computational cost when implemented efficiently. The approach ensures that the spin expectation value always corresponds to the exact value, though the wave function is (for truncated CC treatments) not rigorously spin-adapted. For the specific case of high-spin doublets, detailed equations are derived for amplitudes…
Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction.
2007
A perturbative scheme for the treatment of electron-correlation effects on the diagonal Born-Oppenheimer correction (DBOC) is suggested. Utilizing the usual Moller-Plesset partitioning of the Hamiltonian formulas for first and second orders (termed as MP1 and MP2) are obtained by expanding the wave function in the corresponding coupled-cluster expressions for the DBOC[J. Gauss et al., J. Chem. Phys. 125, 144111 (2006)]. The obtained expressions are recast in terms of one- and two-particle density matrices in order to take advantage of existing analytic second-derivative implementations for many-body methods. Test calculations show that both MP1 and MP2 recover large fractions (on average 90…
Ultrarelativistic quark-nucleus scattering in a light-front Hamiltonian approach
2020
We investigate the scattering of a quark on a heavy nucleus at high energies using the time-dependent basis light-front quantization (tBLFQ) formalism, which is the first application of the tBLFQ formalism in QCD. We present the real-time evolution of the quark wave function in a strong classical color field of the relativistic nucleus, described as the color glass condensate. The quark and the nucleus color field are simulated in the QCD SU(3) color space. We calculate the total and the differential cross sections, and the quark distribution in coordinate and color spaces using the tBLFQ approach. We recover the eikonal cross sections in the eikonal limit. We find that the differential cro…