Related papers: Depurated Inversion Method for Orbital-Specific Ex…
We show that the energy of a perturbed system can be fully recovered from the unperturbed system's electron density. We derive an alchemical integral transform by parametrizing space in terms of transmutations, the chain rule and…
We present an orbital-resolved extension of the Hubbard $U$ correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic and structural properties is strongly…
The evaluation of exact (Hartree--Fock, HF) exchange operator is a crucial ingredient for the accurate description of electronic structure in periodic systems through ab initio and hybrid density functional approaches. An efficient…
By reverse-engineering from exact solutions we obtain Hartree-exchange-correlation (Hxc) potentials for a double quantum dot subject to generic density-density interactions and Hund's rule coupling. We find ubiquitous step structures of the…
The optimized effective potential equations for atoms have been solved by parameterizing the potential. The expansion is tailored to fulfill the known asymptotic behavior of the effective potential at both short and long distances. Both…
We present an extensive review of the two-dimensional finite difference Hartree--Fock (FD HF) method, and present its implementation in the newest version of X2DHF, the FD HF program for atoms and diatomic molecules. The program was…
The practical success of density functional theory (DFT) is largely credited to the Kohn-Sham approach, which enables the exact calculation of the non-interacting electron kinetic energy via an auxiliary noninteracting system. Yet, the…
We present a perturbative approach within the scope of Kohn-Sham density functional theory (DFT). The method is based on the exact exchange-only optimized effective potential method, and correlation is included via perturbation expansion…
The energy and analytic gradient are developed for FMO combined with the Hartree-Fock method augmented with three empirical corrections (HF-3c). The auxiliary basis set approach to FMO is extended to perform pair interaction energy…
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…
In this work, we present a deformed solutions starting from systems of three coupled scalar fields with super-potential $W(\phi_1, \phi_2, \phi_3)$ by orbit method. First, we deform the corresponding super-potential and obtain defect…
First principles calculations based on density functional theory are having an incerasing impact on our understanding of molecule-surface interactions. For example, calculations of the multi-dimensional potential energy surface have…
A recently proposed approach for performing electronic-structure calculations on crystalline insulators in terms of localized orthogonal orbitals is applied to the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, lattice…
We study a generalized defocusing Hartree equation with nonlocal exchange potential and repulsive Hartree--Fock interaction. Using an inverse optimal problem (IOP) approach, we prove the existence and uniqueness of ground state solutions.…
Calculating highly accurate thermochemical properties of condensed matter via wave function-based approaches (such as e.g. Hartree-Fock or hybrid functionals) has recently attracted much interest. We here present two strategies providing…
The following two inversion methods for Radon-like transforms are widely used in integral geometry and related harmonic analysis. The first method invokes mean value operators in accordance with the classical Funk-Radon-Helgason scheme. The…
Ryabinkin, Kohut, and Staroverov (RKS) [Phys. Rev. Lett. 115, 083001 (2015)] devised an iterative method for reducing many-electron wave functions to Kohn-Sham exchange-correlation potentials, $v_\text{XC}(\mathbf{r})$. For a given type of…
We present a real-space formulation and higher-order finite-difference implementation of periodic Orbital-free Density Functional Theory (OF-DFT). Specifically, utilizing a local reformulation of the electrostatic and kernel terms, we…
We incorporate in the Kohn-Sham self consistent equation a trained neural-network projection from the charge density distribution to the Hartree-exchange-correlation potential $n \rightarrow V_{\rm Hxc}$ for possible numerical approach to…
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…