相关论文: Koopmans' theorem in statistical Hartree-Fock theo…

We compare two different approaches to investigations of many-electron systems. The first is the Hartree-Fock (HF) method and the second is the Density Functional Theory (DFT). Overview of the main features and peculiar properties of the HF…

Self-interaction is a fundamental flaw of practical Kohn-Sham Density Functional Theory (KS DFT) approximations responsible for numerous qualitative and even catastrophic shortcomings. Whereas self-interaction is easy to characterize in…

We calculate the corrections due to noncommutativity of space on the Hamiltonian and then partition function of the canonical ensemble. We study some basic features of statistical mechanics and thermodynamics including equipartition and…

Density matrix perturbation theory [Niklasson and Challacombe, Phys. Rev. Lett. 92, 193001 (2004)] is generalized to canonical (NVT) free energy ensembles in tight-binding, Hartree-Fock or Kohn-Sham density functional theory. The canonical…

We introduce a framework for resolving electron-hole dynamics within wavefunction-based multiconfigurational time-dependent Hartree-Fock (MCTDHF) theory. Central to this framework is a time-domain generalization of the extended Koopmans'…

Wick's theorem for the expectation values of products of field operators for a system of noninteracting fermions or bosons plays an important role in the perturbative approach to the quantum many body problem. A finite temperature version…

The aim of the present paper is to provide a preliminary investigation of the thermodynamics of particles obeying monotone statistics. To render the potential physical applications realistic, we propose a modified scheme called…

We find an unexpected scaling in the correlation energy of artificial atoms, i.e., harmonically confined two-dimensional quantum dots. The scaling relation is found through extensive numerical examinations including Hartree-Fock,…

The Hartree-Fock equation is a fundamental equation in many-electron problems. It is of practical importance in quantum chemistry to find solutions to the Hartree-Fock equation. The self-consistent field (SCF) method is a standard numerical…

We study electron-electron interaction effects in the thermodynamic properties of quantum-dot systems. We obtain the direct and exchange contributions to the specific heat C_v in the self-consistent Hartree-Fock approximation at finite…

Present applications of the dispersive-optical-model analysis are restricted by the use of a local but energy-dependent version of the generalized Hartree-Fock potential. This restriction is lifted by the introduction of a corresponding…

In statistical physics, the challenging combinatorial enumeration of the configurations of a system subject to hard constraints (microcanonical ensemble) is mapped to a mathematically easier calculation where the constraints are softened…

The Hartree-Fock equation which is the Euler-Lagrange equation corresponding to the Hartree-Fock energy functional is used in many-electron problems. Since the Hartree-Fock equation is a system of nonlinear eigenvalue problems, the study of…

A Hamiltonian model living in a bounded phase space and with long-range interactions is studied. It is shown, by analytical computations, that there exists an energy interval in which the microcanonical entropy is a decreasing convex…

We calculate the first relativistic corrections to the Kompaneets equation for the evolution of the photon frequency distribution brought about by Compton scattering. The Lorentz invariant Boltzmann equation for electron-photon scattering…

This paper is a companion article to our previous paper (J. Stat. Phys. 119, 1283 (2005), cond-mat/0408681), which introduced a generalized canonical ensemble obtained by multiplying the usual Boltzmann weight factor $e^{-\beta H}$ of the…

In systems with long-range interactions, since energy is a non-additive quantity, ensemble inequivalence can arise: it is possible that different statistical ensembles lead to different equilibrium descriptions, even in the thermodynamic…

We find, in the Hartree-Fock approximation, the ground-state energy of anyons with no Coulomb interaction in the case when the external magnetic field precisely cancels the average statistical field. From the point of view of the fractional…

The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…

According to classical Boltzmannian thermodynamics, the efficiency of a cyclic machine is strictly lower than one. Such a result is a straightforward consequence of the second principle of thermodynamics. Recent advances in the study of the…