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We theoretically explore the influence of end-group chemistry (bond stiffness and mass) on the interfacial thermal conductance at a gold-alkane interface. We accomplish this using the Non-Equilibrium Green's Function (NEGF) coupled with…
Studying the strong correlation effects in interacting Dirac fermion systems is one of the most challenging problems in modern condensed matter physics. The long-range Coulomb interaction and the fermion-phonon interaction can lead to a…
We report a dynamic light scattering study of the fluctuation modes in a thermotropic liquid crystalline mixture of monomer and dimer compounds that exhibits the twist-bend nematic ($\mathrm{N_{TB}}$) phase. The results reveal a spectrum of…
We present a reformulation of QM/MM as a fully quantum mechanical theory of interacting subsystems, all treated at the level of density functional theory (DFT). For the MM subsystem, which lacks orbitals, we assign an ad hoc electron…
We study the strong coupling between photons and atoms that can be achieved in an optical nanofiber geometry when the interaction is dispersive. While the Purcell enhancement factor for spontaneous emission into the guided mode does not…
We have developed Density Functional Tight Binding (DFTB) models for cerium that accurately predict both the electronic band structure and energetic ordering of different allotropes. We show that global optimization of the electronic…
In this paper, we present a mode space method for atomistic non-equilibrium Green's function simulations of armchair graphene nanoribbon FETs that includes electron-phonon scattering. With reference to both conventional and tunnel FET…
Thermalization in nonlinear systems is a central concept in statistical mechanics and has been extensively studied theoretically since the seminal work of Fermi, Pasta and Ulam (FPU). Using molecular dynamics and continuum modeling of a…
We investigate the piezoresistive effect of carbon nanotubes (CNTs) within density functional theory (DFT) aiming at application-relevant CNTs. CNTs are excellent candidates for the usage in nano-electromechanical sensors (NEMS) due to…
Consistently atomistic understanding of the mechanism behind the intriguing behavior of low-dimensional systems including monatomic chains, hollow tubes, surface skins, nanocavities, nanowires, and nanograins has long been a high challenge.…
We present a computationally efficient framework for predicting the excited-state properties of thermally activated delayed fluorescence (TADF) emitters, integrating extended tight-binding (\xtb), simplified Tamm-Dancoff approximation…
Developing a deep understanding of macroscopic mechanical properties of amorphous systems which lack structural periodicity, has posed a key challenge, not only at the level of theory but also in molecular simulations. Despite significant…
In this chapter, we investigate the bending behavior of a perforated nanobeam subjected to sinusoidal loading using an efficient and computationally robust Physics-Informed Functional Link Constrained Framework with Domain Mapping (DFL-TFC)…
We present a theory of resonance fluorescence (RF) of a solid-state quantum emitter in the regime of weak optical excitation. The emitter is coupled to phonon modes of the surrounding bulk semiconductor, described by a super-Ohmic spectral…
The key result of the present work is the theoretical prediction and observation of the formation of a new type of transport barrier in fusion plasmas, called F-ATB (fast ion-induced anomalous transport barrier). As demonstrated through…
The physics in flat bands has emerged as an essential field in condensed matter physics where a plethora of phenomena can be unveiled, such as anomalous transport properties, superconductivity dominated by quantum geometry or exotic…
Armchair graphene nanoribbons with different proportions of edge oxygen atoms are investigated by using crystal orbital method based on density functional theory. All the nanoribbons are energetically favorable, although buckled edges are…
In this work, the electronic properties of phosphorene nanoribbons with different width and edge configurations are studied by using density functional theory. It is found that the armchair phosphorene nanoribbons are semiconducting while…
Magnetic sensing beyond linear regime could broaden the frequency range of detectable magnetic fields, which is crucial to various microwave and quantum applications. Recently, nonlinear interactions in diamond nitrogen-vacancy (NV)…
This study numerically evaluates the external magnetic flux density generated in air by the bending of a piezo-flexomagnetic nanobeam. In several classes of non-contact sensors, the magnetic field induced in the surrounding medium is often…