Results for “Extended Hubbard model”

NASA NTRS1976

Statistical mechanics of light elements at high pressure. IV - A model free energy for the metallic phase

A large quantity of data on the thermodynamic properties of hydrogen-helium metallic liquids have been obtained in extended computer calculations in which a Monte Carlo code essentially identical to that described by Hubbard (1972) was used. A model free energy for metallic hydrogen with a relatively small mass fraction of helium is discussed, taking into account the definition of variables, a procedure for choosing the free energy, values for the fitting parameters, and the evaluation of the entropy constants. Possibilities concerning a use of the obtained data in studies of the interiors of the outer planets are briefly considered.

Dewitt, H. E.↗

NASA NTRSDate not supplied

Downfolding Complex Materials Problems Onto Model Hamiltonians for Quantum Computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios Markos Alvertis↗

NASA NTRSDate not supplied

Downfolding complex materials problems onto model Hamiltonians for quantum computers

Simulating the properties of quantum materials is expected to be one of the exciting applications for quantum computers and where we hope to see advantages over classical hardware. The complexity of ab initio Hamiltonians describing the physics of application-relevant materials places them beyond the realm of possibility for solution on near-term hardware with a limited number of qubits. Various Hamiltonian approximations, including Hamiltonian downfolding, offers a possibility towards simulating complex materials on near-term hardware. This is accomplished by approximating the relevant physics of a given material through their representation by simpler model Hamiltonians, such as the Hubbard Hamiltonian or extensions of it. Here we employ a well-defined first-principles methodology for deriving downfolded multi-band extended Hubbard Hamiltonians of materials, capturing strong electronic correlation and electron-phonon coupling, based on the formalism of Wannier functions and the calculation of the screened Coulomb interaction. We demonstrate for a variety of systems that quantum simulation of these downfolded Hamiltonians reproduces key properties, thus establishing downfolding as a promising route to achieve near-term simulation of application-relevant systems on quantum hardware.

Antonios M. Alvertis↗

NASA NTRS1984

Cosmic rays and the emission line regions of active galactic nuclei

The effects that the synchrotron emitting relativistic electrons could have on the emission line regions which characterize active nuclei are discussed. Detailed models of both the inner, dense, broad line region and the outer, lower density, narrow line region are presented, together with the first models of the optically emitting gas often found within extended radio lobes. If the relativistic gas which produces the synchrotron radio emission is mixed with the emission line region gas then significant changes in the emission line spectrum will result. The effects of the synchrotron emitting electrons on filaments in the Crab Nebula are discussed in an appendix, along with a comparison between the experimental calculations, which employ the mean escape probability formalism, and recent Hubbard and Puetter models.

Ferland, G. J.↗

NASA NTRS1984

Cosmic rays and the emission-line regions of active galactic nuclei

The effects that the synchrotron emitting relativistic electrons could have on the emission line regions which characterize active nuclei are discussed. Detailed models of both the inner, dense, broad line region and the outer, lower density, narrow line region are presented, together with the first models of the optically emitting gas often found within extended radio lobes. If the relativistic gas which produces the synchrotron radio emission is mixed with the emission line region gas then significant changes in the emission line spectrum will result. The effects of the synchrotron emitting electrons on filaments in the Crab Nebula are discussed in an appendix, along with a comparison between the experimental calculations, which employ the mean escape probability formalism, and recent Hubbard and Puetter models.

Ferland, G. J.↗

NASA NTRS1978

Comparative thermal evolution of Uranus and Neptune

We extend a Jovian convective-cooling model to Uranus and Neptune. The model assumes that efficient interior convection prevails, so that escape of interior heat is governed by the radiative properties of the atmosphere. A comparison of the thermal evolution of Uranus and Neptune indicates that the large amount of solar radiation absorbed in Uranus' atmosphere tends to differentially suppress the escape of interior heat. The model is shown to be consistent with recent infrared observations of the thermal balance of Uranus and Neptune, and with the presumed age of these planets.

Hubbard, W. B.↗

NASA NTRS1978

Electrostatic emissions between electron gyroharmonics in the outer magnetosphere

Electrostatic emissions are often observed by spacecraft in the outer magnetosphere at frequencies between low electron gyroharmonics. The emissions include the well-known odd half-harmonic emissions as well as weaker emissions which occur near the electron plasma frequency. A scheme is constructed for classifying the emissions, and it is shown that a theoretical model which has been previously used to explain '3/2' emissions can be extended to the other classes of emissions. All of the emissions therefore appear to be generated by the same basic mechanism: an unstable electron plasma distribution consisting of cold electrons (below 100 eV) and hot loss cone electrons (about 1 keV). Each emission class is associated with a particular range of model parameters; the wide-band electric field data can thus be used to infer the density and temperature of the cold plasma component. The model predicts that gyroharmonic emissions near the plasma frequency require large cold plasma densities.

Hubbard, R. F.↗