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

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors…

We study the statistics of quasiparticle and quasihole levels in small interacting disordered systems within the Hartree-Fock approximation. The distribution of the inverse compressibility, given according to Koopmans' theorem by the…

The widely used thermal Hartree-Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is…

We study the effect of electronic interactions on the addition spectra and on the energy level distributions of two-dimensional quantum dots with weak disorder using the self-consistent Hartree-Fock approximation for spinless electrons. We…

We evaluate the accuracy of electron densities and quasiparticle energy gaps given by hybrid functionals by directly comparing these to the exact quantities obtained from solving the many-electron Schrodinger equation. We determine the…

We investigate the addition spectrum of disordered quantum dots containing spinless interacting fermions using the self-consistent Hartree-Fock approximation. We concentrate on the regime r_s >~1, with finite dimensionless conductance g. We…

The Hartree-Fock (HF) approximation has been an important tool for quantum-chemical calculations since its earliest appearance in the late 1920s, and remains the starting point of most single-reference methods in use today. Intuition…

We present numerical methods to solve the Generalized Hartree-Fock theory for fermionic systems in lattices, both in thermal equilibrium and out of equilibrium. Specifically, we show how to determine the covariance matrix corresponding to…

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…

A mapping is made between fermion exchange and excluded volume in the quantum-classical isomorphism using polymer self-consistent field theory. Apart from exchange, quantum particles are known to be exactly representable in classical…

We study the Hartree-Fock equation and the Hartree-Fock energy functional universally used in many-electron problems. We prove that the set of all critical values of the Hartree-Fock energy functional less than a constant smaller than the…

We study the possibility of applying statistical mechanics to generally covariant quantum theories with a vanishing Hamiltonian. We show that (under certain appropiate conditions) this makes sense, in spite of the absence of a notion of…

Recent research on the fundamentals of statistical mechanics has led to an interesting discovery [1-3]: With locally nonchaotic barriers, as Boltzmann's H-theorem is inapplicable, there exist nontrivial non-thermodynamic systems that can…

This paper is concerned with the well-posedness analysis of the Hartree-Fock system modeling the time evolution of a quantum system comprised of fermions. We consider quantum states with finite mass and finite kinetic energy, and the…

Koopmans-compliant functionals emerge naturally from extending the constraint of piecewise linearity of the total energy as a function of the number of electrons to each fractional orbital occupation. When applied to approximate…

We study the applicability of composite fermion theory to electrons in two-dimensional parabolically-confined quantum dots in a strong perpendicular magnetic field in the limit of low Zeeman energy. The non-interacting composite fermion…

Within the constrained Hartree-Fock (CHF) theory, an analytic condition is derived to estimate whether a concept of the self-consistent mean field is realized or not in level repulsive region. The derived condition states that an iterative…

We show that the Hartree-Fock (HF) results cannot be reproduced within the framework of Kohn-Sham (KS) theory because the single-particle densities of finite systems obtained within the HF calculations are not $v$-representable, i.e., do…

In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans…

We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…