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A maximal steady-state fermionic entanglement of a nanoelectronic system is generated in finite temperature non-Markovian environments. The fermionic entanglement dynamics is presented by connecting the exact solution of the system with an…
The projection-based wave function (WF)-in-DFT embedding enables an efficient description of both the energetics and properties of large and complex chemical systems, with accuracy exceeding that of pure DFT. Recently, we have proposed…
We study narrow zigzag graphene nanoribbons (ZGNRs), employing density functional theory (DFT) simulations and the tight-binding (TB) method. The main result of these calculations is the braiding of the conduction and valence bands,…
Boltzmann transport equation (BE) is a potent approach to dynamics of a photoexcited (nano)material. BE collision integrals for different relaxation channels can be systematically computed using the Kadanoff-Baym-Keldysh (KBK) formalism…
We report the capability to simulate in a quantum mechanical tight-binding (TB) atomistic fashion NW devices featuring several hundred to millions of atoms and diameter up to 18 nm. Such simulations go far beyond what is typically…
In this work we propose a chemically-informed data-driven approach to benchmark the approximate density-functional tight-binding (DFTB) excited state (ES) methods that are currently available within the DFTB+ suite. By taking advantage of…
The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond…
We aim to automatize the identification of collective variables to simplify and speed up enhanced sampling simulations of conformational dynamics in biomolecules. We focus on anharmonic low-frequency vibrations that exhibit fluctuations on…
Gold nanoparticle assemblies show a strong plasmonic response due to the combined effects of the individual nanoparticles' plasmon modes. Increasing the number of nanoparticles in structured assemblies leads to significant shifts in the…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
In this paper, we consider a coupled chemotaxis-fluid system that models self-organized collective behavior of oxytactic bacteria in a sessile drop. This model describes the biological chemotaxis phenomenon in the fluid environment and…
Two-component Fermi gases with tunable repulsive or attractive interactions inside quasi-one-dimensional (Q1D) harmonic wells may soon become the cleanest laboratory realizations of strongly correlated Luttiger and Luther-Emery liquids…
We study a model of strongly-correlated systems that incorporates phases such as Fermi liquids, non-Fermi liquids, and superconductivity, in addition to potential intertwined orders. The model describes Fermi surfaces of spinful electron…
We propose a physically motivated decomposition of DFT 3-body nonadditive interaction energies into the exchange and density-deformation (polarization) components. The exchange component represents the effect of the Pauli exclusion in the…
The resistance to failure through tearing is a crucial mechanical property for the application of different elastomers. In this work, graphene nanoplatelets (GNPs) were introduced into a fluoroelastomer (FKM) matrix with the aim of…
We show how hydrogenation of graphene nanoribbons at small concentrations can open new venues towards carbon-based spintronics applications regardless of any especific edge termination or passivation of the nanoribbons. Density functional…
Determinant Quantum Monte Carlo (DQMC) is used to study the effect of non-zero hopping t_f in the localized f-band of the periodic Anderson model (PAM) in two dimensions. The low temperature properties are determined in the plane of…
We induce strong non-local interactions in a 2D Fermi gas in an optical lattice using Rydberg dressing. The system is approximately described by a $t-V$ model on a square lattice where the fermions experience isotropic nearest-neighbor…
Nanostructured semiconducting materials are promising candidates for thermoelectrics due to their potential to suppress phonon transport while preserving electrical properties. Modeling phonon-boundary scattering in complex geometries is…
Biosensing based on optically trapped fluorescent nanodiamonds potentially allows to resolve biochemical processes inside living cells at a desired intracellular location. Towards this goal, we investigate near infrared (NIR) laser…