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Nitroaromatic compounds (NACs) are used in various industrial applications including dyes, inks, herbicides, pharmaceuticals, and explosives. Due to their toxicity and environmental persistence, reliable detection and monitoring methods are…
This article is a pedagogical introduction to density-functional tight-binding (DFTB) method. We derive it from the density-functional theory, give the details behind the tight-binding formalism, and give practical recipes for…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
Measuring the mechanical response of liquid interfaces without direct contact remains a major experimental challenge, particularly in liquid-liquid systems where no solid reference exists. Here, we develop a frequency-modulation atomic…
Computational modeling of titanium dioxide nanoparticles of realistic size is extremely relevant for the direct comparison with experiments but it is also a rather demanding task. We have recently worked on a multistep/scale procedure to…
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…
First-order nonadiabatic coupling matrix elements (fo-NACMEs) are the basic quantities in theoretical descriptions of electronically nonadiabatic processes that are ubiquitous in molecular physics and chemistry. Given the large size of…
A derivation of non-adiabatic coupling vectors for the density functional based tight binding method (DFTB) between ground and excited states is presented. The analytical result is valid both for semi-local and long-range corrected DFTB and…
Structured environment controls dynamics of light-matter interaction processes via modified local density of electromagnetic states. In typical scenarios, where nanosecond-scale fluorescent processes are involved, mechanical conformational…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\varepsilon)$ asymptotic decay of the electrostatic interaction in dielectric…
Recurrent fluorescence (RF) is an important relaxation mechanism in polycyclic aromatic hydrocarbons (PAHs), which could stabilize them and contribute to the production of aromatic infrared bands that are observed in the infrared spectra of…
Carbon foams are hypothetical carbon allotropes that contain graphite-like (sp$^2$ carbon) segments, connected by sp$^3$ carbon atoms, resulting in porous structures. In this work the DFTB (Density Functional based Tight-Binding) method…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
In a hybrid atom-optomechanical system, the optical coupling of a mechanical mode of a nanomembrane in an optical cavity with a distant interacting atom gas permits highly non-classical quantum many-body states. We show that the mechanical…
Density Functional Tight-Binding (DFTB), an approximative approach derived from Density Functional Theory (DFT), has the potential to pave the way for simulations of large periodic or non-periodic systems. We have specifically tailored DFTB…
Describing by a Hubbard type of model a thin armchair graphene ribbon in the armchair hexagon chain limit, one shows in exact terms, that even if the system does not have flat bands at all, at low concentration a mesoscopic sample can have…
Motivated by weak ferromagnetism (FM) in a $\tau$-type molecular conductor ($\tau$-MC), we examine its mechanism using a two-band extended Hubbard model. Applying the random phase approximation, we elucidate the uniform spin and charge…
The electronic and magnetic properties of varying width, oxygen-functionalized armchair graphene nanoribbons (AGNRs) are investigated using first-principles density functional theory (DFT). Our study shows that O-passivation results in a…
Achieving robust room-temperature ferromagnetism in purely organic 2D crystals remains a fundamental challenge, primarily due to antiferromagnetic (AFM) coupling mediated by {\pi}-electron superexchange. Here, we present a mix-topology…