Semiempirical (SE) methods can be derived from either Hartree–Fock or density functional
theory by applying systematic approximations, leading to efficient computational schemes …

A great need exists for computationally efficient quantum simulation approaches that can
achieve an accuracy similar to high-level theories at a fraction of the computational cost. In …

The recent synthesis of nitrogen-doped amorphous monolayer carbon (NAMC) opens new
possibilities for multifunctional materials. In this study, we have investigated the nitrogen …

Density functional tight binding (DFTB) models for f-element species are challenging to
parametrize owing to the large number of adjustable parameters. The explicit optimization of …

Pair interaction energy decomposition analysis in the fragment molecular orbital (FMO)
method is extended to treat density functional theory (DFT) and density-functional tight …

Solving and predicting atomic structures from first-principles methodologies is limited by the
computational cost of exploring the search space, even when relatively inexpensive density …

Density functional tight binding (DFTB) is an attractive method for accelerated quantum
simulations of condensed matter due to its enhanced computational efficiency over standard …

Fast parameterized methods such as density-functional tight-binding (DFTB) facilitate
realistic calculations of large molecular systems, which can be accelerated by the fragment …

Semi-empirical quantum models such as Density Functional Tight Binding (DFTB) are
attractive methods for obtaining quantum simulation data at longer time and length scales …

Using isolated and polarized states of fragments, a method for computing the polarization
energies in density functional theory (DFT) and density‐functional tight‐binding (DFTB) is …