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An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
Ab initio calculation of dielectric response with high-accuracy electronic structure methods is a long-standing problem, for which mean-field approaches are widely used and electron correlations are mostly treated via approximated…
We explore the feasibility of using machine learning methods to obtain an analytic form of the classical free energy functional for two model fluids, hard rods and Lennard--Jones, in one dimension . The Equation Learning Network proposed in…
The exact interaction energy of a many-electron system is determined by the electron pair density, which is not well-approximated in standard Kohn-Sham density functional models. Here we study the (complicated but well-defined) exact…
Machine learning has emerged as a powerful tool for predicting molecular properties in chemical reaction networks with reduced computational cost. However, accurately predicting energies of transition state (TS) structures remains a…
Employing a local formula for the electron-electron interaction energy, we derive a self-consistent approximation for the total energy of a general $N$-electron system. Our scheme works as a local variant of the Thomas-Fermi approximation…
We demonstrate numerically that for the strongly anisotropic homometallic S=2 canted single-chain magnet described by the quantum antiferromagnetic Heisenberg model the correlation energy and exchange coupling constant can be directly…
The construction of meta generalized gradient approximations based on the density matrix expansion (DME) is considered as one of the most accurate technique to design semilocal exchange energy functionals in two-dimensional density…
Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine…
The transport properties of quantum dots with up to N=7 electrons ranging from the weak to the strong interacting regime are investigated via the projected Hartree-Fock technique. As interactions increase radial order develops in the dot,…
By splitting the Coulomb interaction into long-range and short-range components, we decompose the energy of a quantum electronic system into long-range and short-range contributions. We show that the long-range part of the energy can be…
We generalize the treatment of the electronic spin degrees of freedom in density functional calculations to the case where the spin vector variables employed in the definition of the energy functional can vary in any direction in space. The…
We study scattering of charge and spin excitations in a system of interacting electrons in one dimension. At low densities electrons form a one-dimensional Wigner crystal. To first approximation the charge excitations are the phonons in the…
Pairwise quantum correlations in the ground state of a N-spins antiferromagnetic chain described by the Heisenberg model with nearest neighbor exchange coupling are investigated. By varying a single coupling between two neighboring sites it…
We propose here a single Pfaffian correlated variational ansatz, that dramatically improves the accuracy with respect to the single determinant one, while remaining at a similar computational cost. A much larger correlation energy is indeed…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
We study the elastic Herglotz wave functions, which are entire solutions of the spectral Navier equation appearing in the linearized elasticity theory with $L^2-$far-field patterns. We characterize in three-dimensions the set of these…
Electronic correlation is a complex many-body effect and the correlation energy depends on the specific electronic structure and spatial distribution of electrons in each atom and molecule. Although the total correlation energy in an atom…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…