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In this work, we derive the time-dependent Hartree(-Fock) equations as an effective dynamics for fermionic many-particle systems. Our main results are the first for a quantum mechanical mean-field dynamics for fermions; in previous works,…
We introduce a new method for deriving the time-dependent Hartree or Hartree-Fock equations as an effective mean-field dynamics from the microscopic Schroedinger equation for fermionic many-particle systems in quantum mechanics. The method…
We consider first order variational MFG in the whole space, with aggregative interactions and density constraints, such that the stationary states of the game are contained in two isolated compact sets of mass distributions with finite…
We present an efficient numerical method for simulating the low-energy properties of disordered many-particle systems. The method which is based on the quantum-chemical configuration interaction approach consists in diagonalizing the…
We present a microscopic theory of chirality-induced orbital selectivity (CIOS) in helical crystals, in which truly chiral phonons selectively transfer angular momentum to electronic orbital degrees of freedom. For a threefold helical…
Using the generalized Gutzwiller method we present results on the ferromagnetic behavior of extended Hubbard models with two degenerate eg orbitals. We find significant differences to results obtained from Hartree-Fock theory.
We study the generalized conditional gradient (GCG) method for time-dependent second-order mean field games (MFG) with local coupling terms. While explicit convergence rates of the GCG method were previously established only for globally…
This is an analysis of the itinerant model for antiferromagnetism, in which is included both on-site and inter-site electron correlations. We also consider the band degeneration, which brings into the Hamiltonian the on-site exchange…
Automatic differentiation has become an important tool for optimization problems in computational science, and it has been applied to the Hartree-Fock method. Although the reverse-mode automatic differentiation is more efficient than the…
Rotation-induced time-odd components in the nuclear mean field are analyzed using the Hartree-Fock cranking approach with effective interactions SIII, SkM*, and SkP. Identical dynamical moments ${{\cal J}^{(2)}}$ are obtained for pairs of…
We study a modified mean-field approximation for the Ising Model in arbitrary dimension. Instead of taking a "central" spin, or a small "drop" of fluctuating spins coupled to the effective field of their nearest neighbors as in the…
Conformation dependent circular current is investigated in a single handed helical geometry in presence of magnetic flux $\phi$ within a Hartree-Fock mean field approach. The helical model is described by a set of non-planar rings connected…
We solve the Hartree-Fock-Bogoliubov (HFB) equations for a spherical mean field and a pairing potential with the inverse Hamiltonian method, which we have developed for the solution of the Dirac equation. This method is based on the…
We present an improved approach for generating a set of optimized frontier orbitals (HOMO and LUMO) that minimizes the energy of one double configuration. We further benchmark the effect of including such a double within a CIS or TD-DFT…
We show that considerable orbital magnetic moments and magneto-crystalline anisotropy energies are obtained for a Fe monatomic wire described in a tight-binding method with intra-atomic electronic interactions treated in a full Hartree Fock…
A new method for constructing a Hamiltonian for configuration interaction calculations with constraints to energies of spherical configurations obtained with energy-density-functional (EDF) methods is presented. This results in a unified…
We study the classical version of the 120-degree model. This is an attractive nearest-neighbor system in three dimensions with XY (rotor) spins and interaction such that only a particular projection of the spins gets coupled in each…
The Hartree-Fock based diagonalization is a computational method for the investigation of the low-energy properties of correlated electrons in disordered solids. The method is related to the quantum-chemical configuration interaction…
By the use of integer and noninteger n-Slater Type Orbitals in combined Hartree-Fock-Roothaan method, self consistent field calculations of orbital and lowest states energies have been performed for the isoelectronic series of open shell…
Mapping spins to fermions via the Jordan-Wigner (JW) transformation can render mean-field (Hartree-Fock, HF) descriptions effective for strongly correlated spin systems. As established in recent work, the application of such approaches is…