Related papers: Electric displacement as the fundamental variable …
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
We present a theoretical investigation of the voltage-driven metal insulator transition based on solving coupled Boltzmann and Hartree-Fock equations to determine the insulating gap and the electron distribution in a model system -- a one…
Discontinuous changes in the electronic structure upon infinitesimal changes to the Hamiltonian are demonstrated. Remarkably, these are revealed in one and two electron molecular systems if the realm of the nuclear charge is extended to be…
A proper theoretical description of electronic structure of the 3d orbitals in the metal centers of functional metalorganics is a challenging problem. In this letter, we apply density functional theory and an exact diagonalization method in…
The fluid-solid-electric dynamics of a flexible plate covered by interconnected piezoelectric patches in an axial steady flow are investigated using numerical simulations based on a reduced-order model of the fluid loading for slender…
We present in full detail a newly developed formalism enabling density functional perturbation theory (DFPT) calculations from a DFT+$U$ ground state. The implementation includes ultrasoft pseudopotentials and is valid for both insulating…
An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and in a solvent is formulated on the basis of a previously…
We present a perturbative treatment of the response properties of insulating crystals under a dc bias field, and use this to study the effects of such bias fields on the Born effective charge tensor and dielectric tensor of insulators. We…
The zero frequency conductivity ($D_c$), the criterion to distinguish between conductors and insulators is expressed in terms of a geometric phase. $D_c$ is also expressed using the formalism of the modern theory of polarization. The tenet…
Thermodynamics provides a transparent definition of the free energy of density functional theory (DFT), and of its derivatives - the potentials, at finite temperatures T. By taking the T to 0 limit, it is shown here that both DFT and…
Density functional theory augmented with Hubbard-$U$ corrections (DFT+$U$) is currently one of the widely used methods for first-principles electronic structure modeling of insulating transition metal oxides (TMOs). Since $U$ is relatively…
Positional polymorphism in solids refers to locally disordered unit cells that, on average, reproduce the high-symmetry structures observed in diffraction experiments. Standard theories of electron-phonon interactions fail to describe the…
We perform a dispersive analysis of the $\omega\pi$ electromagnetic transition form factor, using as input the discontinuity provided by unitarity below the $\omega\pi$ threshold and including for the first time experimental data on the…
We present the derivation of an alternative representation of the real-time in-in formalism under a spatially homogeneous and time independent electric field. Because the system exhibits instability associated with pair production of…
The accurate description of electrons at extreme density and temperature is of paramount importance for, e.g., the understanding of astrophysical objects and inertial confinement fusion. In this context, the dynamic structure factor…
Vibrational structures are susceptible to catastrophic failures or structural damages when external forces induce resonances or repeated unwanted oscillations. One common mitigation strategy is to use dampers to suppress these disturbances.…
Approximate functionals used in practical density functional theory (DFT) deviate from the piecewise linear behavior of the exact functional for fractional charges. This deviation causes excess charge delocalization, which leads to…
It is state-of-the-art to describe the dielectric behavior of an insulation material by its permittivity and its specific electric conductivity in order to estimate the dielectric stress of an insulation system. Thus, the electric field at…
I construct combined electric and magnetic field variables which independently represent energy flows in the forward and backward directions respectively, and use these to re-formulate Maxwell's equations. The emphasis is on detailed…
This paper presents a generalized energy-based modeling framework extending recent formulations tailored for differential-algebraic equations. The proposed structure, inspired by the port-Hamiltonian formalism, ensures passivity, preserves…