Related papers: Spatial and spin symmetry breaking in semidefinite…
We calculate the ground state phase diagram of the homogeneous electron gas in three dimensions within the Hartree-Fock approximation and show that broken symmetry states are energetically favored at any density against the homogeneous…
The ground states of the two-dimensional repulsive Hubbard model are studied within the unrestricted Hartree-Fock (UHF) theory. Magnetic and charge properties are determined by systematic, large-scale, exact numerical calculations, and…
A Nehari manifold optimization method (NMOM) is introduced for finding 1-saddles, i.e., saddle points with the Morse index equal to one, of a generic nonlinear functional in Hilbert spaces. Actually, it is based on the variational…
Linear cosmological perturbations of a large class of modified gravity and dark energy models can be unified in the effective field theory of cosmic acceleration, encompassing Horndeski scalar-tensor theories and beyond. The fully available…
Spin-singlet orders are studied for the antiferromagnetic Heisenberg model with spin $S$>1/2 on a breathing pyrochlore lattice, where tetrahedron units are weakly coupled and exchange constants have two values $0<J' \ll J$. The ground state…
We present here a review of the fundamental topics of Hartree-Fock theory in Quantum Chemistry. From the molecular Hamiltonian, using and discussing the Born-Oppenheimer approximation, we arrive to the Hartree and Hartree-Fock equations for…
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…
This paper investigates the problems large-scale distributed composite convex optimization, with motivations from a broad range of applications, including multi-agent systems, federated learning, smart grids, wireless sensor networks,…
We construct a new mean-field theory for quantum (spin-1/2) Heisenberg antiferromagnet in one (1D) and two (2D) dimensions using a Hartree-Fock decoupling of the four-point correlation functions. We show that the solution to the…
Repeated computations on the same molecular system, but with different geometries, are often performed in quantum chemistry, for instance, in ab-initio molecular dynamics simulations or geometry optimizations. While many efficient…
We develop a mathematically and physically sound definition of the spectrally-hyperviscous Navier-Stokes equations (SHNSE) on general bounded domains \Omega with zero (no-slip) boundary conditions prescribed on \varGamma=\partial\varOmega.…
We present an algorithm and its parallel implementation for solving a self consistent problem as encountered in Hartree Fock or Density Functional Theory. The algorithm takes advantage of the sparsity of matrices through the use of local…
We consider model order reduction of parameterized Hamiltonian systems describing nondissipative phenomena, like wave-type and transport dominated problems. The development of reduced basis methods for such models is challenged by two main…
This article is devoted to the shape optimization of the internal structure of an electric motor, and more precisely of the arrangement of air and ferromagnetic material inside the rotor part with the aim to increase the torque of the…
The density matrix expansion is used to derive a local energy density functional for finite range interactions with a realistic meson exchange structure. Exchange contributions are treated in a local momentum approximation. A generalized…
We develop two unfitted finite element methods for the Stokes equations using $H^{\text{div}}$-conforming finite elements. Both methods achieve optimal convergence for velocity, ensure pointwise divergence-free velocity fields, and produce…
In 1962, Overhauser showed that within Hartree-Fock (HF) the electron gas is unstable to a spin density wave (SDW) instability. Determining the true HF ground state has remained a challenge. Using numerical calculations for finite systems…
In this paper we consider the simplified form that a recently introduced general operator description of the Hubbard model on the square lattice with $N_a^2\gg 1$ sites, effective transfer integral $t$, and onsite repulsion $U$ has in a…
In this work, we systematically examine the application of spatio-temporal splitting heuristics to the Multi-Robot Motion Planning (MRMP) problem in a graph-theoretic setting: a problem known to be NP-hard to optimally solve. Following the…
Semi-Definite Programming (SDP) with low-rank prior has been widely applied in Non-Rigid Structure from Motion (NRSfM). Based on a low-rank constraint, it avoids the inherent ambiguity of basis number selection in conventional base-shape or…