The density functional theory (DFT) has become the workhorse in electronic structure calculations. Its success derives from the ability to produce accurate results with reasonable computational effort. The drawback of the DFT is that in principle it is bound to the ground-state properties. However, the time-dependent DFT (TDDFT) extends the applicatibility of the DFT to excited states. In recen...

Frequency estimation of complex sinusoidal signal parameters for mixed Gaussian and impulse noise environment is considered. We assume that the sinusoid has constant amplitude. The first stage in the proposed algorithm is calculation of the L-DFT forms for various parameters. Then, an optimal value of the L-DFT parameter is estimated as a value minimizing the L-DFT energy. Position of the L-DFT...

We perform semilocal and hybrid density-functional theory (DFT) studies of the Sn/Ge(111) surface to identify the origin of the observed insulating sqrt[3]×sqrt[3] phase below ∼30  K. In contrast with the semilocal DFT calculation predicting a metallic 3×3 ground state, the hybrid DFT calculation including van der Waals interactions shows that the insulating ferrimagnetic structure with a sqrt[...

We have studied non-covalent functionalization of boron nitride nanotubes (BNNTs) with benzene molecule and with seven other different heterocyclic aromatic rings (furan, thiophene, pyrrole, pyridine, pyrazine, pyrimidine, and pyridazine, respectively). A hybrid density functional theory (DFT) method with the inclusion of dispersion correction is employed. The structural and electronic properti...

Biomolecular simulations with atomistic detail are often required to describe interactions with chemical accuracy for applications such as the calculation of free energies of binding or chemical reactions in enzymes. Force fields are typically used for this task but these rely on extensive parameterisation which in cases can lead to limited accuracy and transferability, for example for ligands ...

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an auxiliary interacting Fermion system. A short-range Hubbard-type interaction is introduced by a rigorous manner with a residual term for the exchange-correla...

In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the accuracy and stability of WFT-in-DFT embedding calculations. In particular, we develop spin-dependent embedding potentials in both restricted and unrestricted o...