Related papers: Derivative discontinuity with localized Hartree-Fo…

We consider a refinement of the usual Hartree-Fock method applied to the 2D Hubbard model, in Nambu spinor formulation. The new element is the addition of a "condensate inducing" term proportional to a variational parameter h to the…

Standard density functional approximations often give questionable results for odd-electron radical complexes, with the error typically attributed to self-interaction. In density corrected density functional theory (DC-DFT), certain classes…

We compute the ground-state properties of finite systems of neutrons in an external harmonic trap, interacting via the Minnesota potential, using the "exact-exchange" form of orbital-dependent density functional theory. We compare our…

Density-corrected density functional theory (DC-DFT) is enjoying substantial success in improving semilocal DFT calculations in a wide variety of chemical problems. This paper provides the formal theoretical framework and assumptions for…

Computing the rate-distortion function for continuous sources is commonly regarded as a standard continuous optimization problem. When numerically addressing this problem, a typical approach involves discretizing the source space and…

In this work we further develop a nonlocal calculus theory (initially introduced in [5]) associated with singular fractional-type operators which exhibit kernels with finite support of interactions. The applicability of the framework to…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

In this paper we analyze a two-dimensional discrete model of nearest-neighbour Lennard-Jones interactions under the microscopical constraint that points on a lattice triangle maintain their order. This can be understood as a microscopical…

The optimized effective potential (OEP) is the exact Kohn-Sham potential for explicitly orbital-dependent energy functionals, e.g., the exact exchange energy. We give a proof for the OEP equation which does not depend on the chain rule for…

We discuss the identification of a time-dependent potential in a time-fractional diffusion model from a boundary measurement taken at a single point. Theoretically, we establish a conditional Lipschitz stability for this inverse problem.…

Just-in-time compilation provides significant performance improvements for programs written in dynamic languages. These benefits come from the ability of the compiler to speculate about likely cases and generate optimized code for these.…

In this article, we revisit the question of the validity of Hartree-Fock and random-phase approximations. We show that there is a connection between the two and while the RPA as it is known in much of the physics literature is of limited…

The Hartree-Fock equations are modified to directly yield Wannier functions following a proposal of Shukla et al. [Chem. Phys. Lett. 262, 213-218 (1996)]. This approach circumvents the a posteriori application of the Wannier transformation…

We study the effective potential of a real scalar phi^4 theory as a function of the temperature T within the simplest Phi-derivable approximation, namely the Hartree approximation. We apply renormalization at a "high" temperature T* where…

The numerical integration of phase-field equations is a delicate task which needs to recover at the discrete level intrinsic properties of the solution such as energy dissipation and maximum principle. Although the theory of energy…

Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…

Few-electron systems confined in two-dimensional parabolic quantum dots at high magnetic fields are studied by the Hartree-Fock (HF) and exact diagonalization methods. A generalized multicenter Gaussian basis is proposed in the HF method. A…

We recently introduced an efficient methodology to perform density-corrected Hartree-Fock density functional theory (DC(HF)-DFT) calculations and an extension to it we called "corrected" HF DFT (C(HF)-DFT). In this work, we take a further…

New local "hybrid" functionals proposed by V. V. Karasiev in [J. Chem. Phys. {\bf 118}, 8567 (2003)] are benchmarked against nonlocal hybrid functionals. Their performance is tested on the total and high occupied orbital energies, as well…

We explore a variety of unsolved problems in density functional theory, where mathematicians might prove useful. We give the background and context of the different problems, and why progress toward resolving them would help those doing…