Related papers: Electric displacement as the fundamental variable …
Recently, it has been shown how topological phases of matter with crystalline symmetry and $U(1)$ charge conservation can be partially characterized by a set of many-body invariants, the discrete shift $\mathscr{S}_{\text{o}}$ and electric…
The response of an infinite, periodic, insulating, solid to an infinitesimally small electric field is investigated in the framework of Density Functional Theory. We find that the applied perturbing potential is not a unique functional of…
We develop an exact formalism for performing first-principles calculations for insulators at fixed electric polarization. As shown by Sai, Rabe, and Vanderbilt (SRV) [N. Sai, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B {\bf 66}, 104108…
We review the D-formalism, a new method for determining the renormalization of Green functions to all orders in perturbation theory. This formalism exploits the fact that the renormalized Green functions may be calculated by displacing by…
By choosing an electron gas resting instead of drifting in the laboratory coordinate system as the initial state, the first order perturbation calculation of the previous paper (Phys. Stat. Sol. (b) 198, 785(1996)) is revised and extended…
Application of a strong electric field to insulators induces a finite current. This phenomenon is called dielectric breakdown and is known as a fundamental nonequilibrium and nonlinear transport phenomenon in solids. Here, we study the…
The static dielectric constant of liquid water is computed using classical force field based molecular dynamics simulation at fixed electric displacement D. The method to constrain the electric displacement is the finite temperature…
Mobile charge in an electrolytic solution can in principle be represented as the divergence of ionic polarization. After adding explicit solvent polarization a finite volume of electrolyte can then be treated as a composite non-uniform…
The derivative discontinuity is a key concept in electronic structure theory in general and density functional theory in particular. The electronic energy of a quantum system exhibits derivative discontinuities with respect to different…
At high pressure electric discharges typically grow as thin, elongated filaments. In a numerical simulation this large aspect ratio should ideally translate into a narrow, cylindrical computational domain that envelops the discharge as…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
A novel approach was derived to compute the elastic displacement field from a measured elastic deformation field (i.e., deformation gradient or strain). The method is based on integrating the deformation field using Finite Element…
The control of the dielectric and conductive properties of device-level systems is important for increasing the efficiency of energy- and information-related technologies. In some cases, such as neuromorphic computing, it is desirable to…
We show that certain free energy functionals that are not convex with respect to the usual convex structure on their domain of definition, are strictly convex in the sense of displacement convexity under a natural change of variables. We…
In exact density functional theory (DFT) the total ground-state energy is a series of linear segments between integer electron points, a condition known as "piecewise linearity". Deviation from this condition is indicative of poor…
Electric field plays an important role in ferroelectric phase transition. There have been numerous phase field formulations attempting to account for electrostatic interactions subject to different boundary conditions. In this paper, we…
Asymptotic formulae for the mechanical and electric fields in a piezoelectric body with a small void are derived and justified. Such results are new and useful for applications in the field of design of smart materials. In this way the…
Discretizing an analytic function on a uniform real-space grid is often done via a straightforward collocation method. This is ubiquitous in all areas of computational physics and quantum chemistry. An example in Density Functional Theory…
We formulate the statistical mechanical description of liquid systems for both polarizable and polar systems in an electric field in the $\mathbf{E}$-ensemble, which is the pendant to the thermodynamic description in terms of the free…
The dielectric response and structural properties of finite-temperature electron liquids are central to accurately describing the physical behavior of electronic systems. This study presents a robust analytical model for the static…