Related papers: Parameterized Attenuated Exchange for Generalized …

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…

A means to take advantage of molecular similarity to lower the computational cost of electronic structure theory is proposed, in which parameters are embedded into a low-cost, low-level (LL) ab initio theory and adjusted to obtain agreement…

Two weighted selection combining (WSC) schemes are proposed for a differential decode-and-forward relaying system in Rayleigh fading channels. Compared to the conventional selection combining scheme, the decision variable of the relay link…

Range-separated methods combining a short-range density functional with long-range random phase approximations RPAs with or without exchange response kernel are tested on rare-gas dimers and the S22 benchmark set of weakly interacting…

We consider parameter identification problems in parametrized partial differential equations (PDE). This leads to nonlinear ill-posed inverse problems. One way to solve them are iterative regularization methods, which typically require…

We present a new scheme to include the van der Waals (vdW) interactions in approximated Density Functional Theory (DFT) by combining the Quantum Harmonic Oscillator model with the Maximally Localized Wannier Function technique. With respect…

Background: Windowed Fourier decompositions (WFD) are widely used in measuring stationary and non-stationary spectral phenomena and in describing pairwise relationships among multiple signals. Although a variety of WFDs see frequent…

On metric measure spaces with sub-Gaussian heat kernel behavior in small time, we obtain a sufficient condition to solve Wick renormalized stochastic quantization equations with polynomial interaction. Given the power of the nonlinearity,…

A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…

The density weighted average derivative (DWAD) of a regression function is a canonical parameter of interest in economics. Classical first-order large sample distribution theory for kernel-based DWAD estimators relies on tuning parameter…

We present two improvements to the tight-binding approximation of time-dependent density functional theory (TD-DFTB): Firstly, we add an exact Hartree-Fock exchange term, which is switched on at large distances, to the ground state…

The Bethe-Salpeter equation is combined with the temperature-cutoff functional renormalization group approach to analyze the order parameter structure for the leading instabilities of the 2D t-t' Hubbard model. We find significant…

We present an implementation of the density-functional theory DFT$+U$$+V$ formalism within the all-electron full-potential linearized augmented-plane-wave (FLAPW) method as implemented in the FLEUR code. The DFT$+U$$+V$ formalism extends…

Molecules that have been suggested to violate the Hund's rule, having a first excited singlet state (S$_1$) energetically below the triplet state (T$_1$), are rare. Yet, they hold the promise to be efficient light emitters. Their…

Microscopic methods and tools to describe nuclear dynamics have considerably been improved in the past few years. They are based on the time-dependent Hartree-Fock (TDHF) theory and its extensions to include pairing correlations and quantum…

We calculate single-particle excitation energies for a series of 33 molecules using fully selfconsistent GW, one-shot G$_0$W$_0$, Hartree-Fock (HF), and hybrid density functional theory (DFT). All calculations are performed within the…

For the theoretical understanding of the reactivity of complex chemical systems accurate relative energies between intermediates and transition states are required. Despite its popularity, density functional theory (DFT) often fails to…

Although many programs have been published for fully numerical Hartree--Fock (HF) or density functional (DF) calculations on atoms, we are not aware of any that support hybrid DFs, which are popular within the quantum chemistry community…

In density functional theory (DFT), exact constraints, fundamental mathematical properties of the exchange-correlation (XC) energy and its underlying XC hole, along with paradigm systems such as the uniform electron gas and the hydrogen…

We present a purely numerical approach in Cartesian grid, for efficient computation of Hartree-Fock (HF) exchange contribution in the HF and density functional theory models. This takes inspiration from a recently developed algorithm [Liu…