Search results for "Density matrix"
showing 10 items of 106 documents
Natural occupation numbers: When do they vanish?
2013
The non-vanishing of the natural orbital occupation numbers of the one-particle density matrix of many-body systems has important consequences for the existence of a density matrix-potential mapping for nonlocal potentials in reduced density matrix functional theory and for the validity of the extended Koopmans' Theorem. On the basis of Weyl's theorem we give a connection between the differentiability properties of the ground state wave function and the rate at which the natural occupations approach zero when ordered as a descending series. We show, in particular, that the presence of a Coulomb cusp in the wave function leads, in general, to a power law decay of the natural occupations, whe…
Relativistic corrections to electrical first-order properties using direct perturbation theory.
2008
Direct perturbation theory (DPT) is applied to compute relativistic corrections to electrical properties such as dipole moment, quadrupole moment, and electric-field gradient. The corrections are obtained as second derivatives of the energy and are given via method-independent expressions that involve the first derivative of the density matrix with respect to the relativistic perturbation as well as property integrals with additional momentum operators. Computational results obtained using Hartree-Fock (HF), second-order Moller-Plesset (MP2) perturbation theory, and the coupled-cluster singles and doubles approach augmented by a perturbative treatment of triple excitations are presented for…
Multicomponent density-functional theory for time-dependent systems
2007
We derive the basic formalism of density functional theory for time-dependent electron-nuclear systems. The basic variables of this theory are the electron density in body-fixed frame coordinates and the diagonal of the nuclear N-body density matrix. The body-fixed frame transformation is carried out in order to achieve an electron density that reflects the internal symmetry of the system. We discuss the implications of this body-fixed frame transformation and establish a Runge-Gross-type theorem and derive Kohn-Sham equations for the electrons and nuclei. We illustrate the formalism by performing calculations on a one-dimensional diatomic molecule for which the many-body Schrodinger equati…
Dynamical mean-field theory calculation with the dynamical density-matrix renormalization group
2006
Abstract We study the Hubbard model at half band-filling on a Bethe lattice with infinite coordination number at zero temperature. We use the dynamical mean-field theory (DMFT) mapping to a single-impurity Anderson model with a bath whose properties have to be determined self-consistently. For a controlled and systematic implementation of the self-consistency scheme we use the fixed-energy approach to the DMFT. Using the dynamical density–matrix renormalization group method (DDMRG) we calculate the density of states (DOS) with a resolution ranging from 3% of the bare bandwidth W = 4 t at high energies to 0.01% for the quasi-particle peak. The DDMRG resolution and accuracy for the DOS is sup…
Continuity equation and local gauge invariance for the N3LO nuclear energy density functionals
2011
Background: The next-to-next-to-next-to-leading order (N3LO) nuclear energy density functional extends the standard Skyrme functional with new terms depending on higher-order derivatives of densities, introduced to gain better precision in the nuclear many-body calculations. A thorough study of the transformation properties of the functional with respect to different symmetries is required, as a step preliminary to the adjustment of the coupling constants. Purpose: Determine to which extent the presence of higher-order derivatives in the functional can be compatible with the continuity equation. In particular, to study the relations between the validity of the continuity equation and invari…
Restrictions for asymmetry and polarizations of recoil in muon capture
1975
Abstract Using the helicity formalism, we discuss muon capture by targets of spin-zero. Owing to the definite neutrino helicity, three independent observables define a complete experiment. The precise relation between asymmetry α and longitudinal polarization P L of recoil, α = 1 + 2 jP L , comes only from rotational invariance. When time-reversal invariance is inserted, there is an additional restriction between the average polarization P av and the longitudinal polarization P L . On the basis of the experimental result P av = 0.43 ± 0.10 for 12 C, we predict P L = −(0.99 +0.01 −0.04 .
Nuclear energy density optimization: Shell structure
2013
Nuclear density functional theory is the only microscopical theory that can be applied throughout the entire nuclear landscape. Its key ingredient is the energy density functional. In this work, we propose a new parameterization UNEDF2 of the Skyrme energy density functional. The functional optimization is carried out using the POUNDerS optimization algorithm within the framework of the Skyrme Hartree-Fock-Bogoliubov theory. Compared to the previous parameterization UNEDF1, restrictions on the tensor term of the energy density have been lifted, yielding a very general form of the energy density functional up to second order in derivatives of the one-body density matrix. In order to impose c…
Gain tuning for continuous-variable quantum teleportation of discrete-variable states
2013
We present a general formalism to describe continuous-variable (CV) quantum teleportation of discrete-variable (DV) states with gain tuning, taking into account experimental imperfections. Here the teleportation output is given by independently transforming each density matrix element of the initial state. This formalism allows us to accurately model various teleportation experiments and to analyze the gain dependence of their respective figures of merit. We apply our formalism to the recent experiment of CV teleportation of qubits [S. Takeda et al., Nature 500, 315 (2013)] and investigate the optimal gain for the transfer fidelity. We also propose and model an experiment for CV teleportati…
Proposal of a Computational Approach for Simulating Thermal Bosonic Fields in Phase Space
2019
When a quantum field is in contact with a thermal bath, the vacuum state of the field may be generalized to a thermal vacuum state, which takes into account the thermal noise. In thermo field dynamics, this is realized by doubling the dimensionality of the Fock space of the system. Interestingly, the representation of thermal noise by means of an augmented space is also found in a distinctly different approach based on the Wigner transform of both the field operators and density matrix, which we pursue here. Specifically, the thermal noise is introduced by augmenting the classical-like Wigner phase space by means of Nosé
The response field and the saddle points of quantum mechanical path integrals
2021
In quantum statistical mechanics, Moyal's equation governs the time evolution of Wigner functions and of more general Weyl symbols that represent the density matrix of arbitrary mixed states. A formal solution to Moyal's equation is given by Marinov's path integral. In this paper we demonstrate that this path integral can be regarded as the natural link between several conceptual, geometric, and dynamical issues in quantum mechanics. A unifying perspective is achieved by highlighting the pivotal role which the response field, one of the integration variables in Marinov's integral, plays for pure states even. The discussion focuses on how the integral's semiclassical approximation relates to…