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The rapid development of experimental techniques to produce ultracold alkali molecules opens the ways to manipulate them and to control their dynamics using external electric fields. A prerequisite quantity for such studies is the knowledge…
Artifical superlattice (SL) potentials have been employed extensively for band structure engineering of two-dimensional (2D) Dirac electron gas in graphene. While such engineered electronic band structures can modify optical or plasmonic…
Despite the great success Kohn-Sham density functional theory (KS-DFT) has achieved, the delocalization error remains a major challenge for commonly used density functional approximations (DFAs), resulting in systematic errors in ionization…
We develop a second order correction to commonly used density functional approximations (DFA) to eliminate the systematic delocalization error. The method, based on the previously developed global scaling correction (GSC), is an exact…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
We study the electrode polarization behaviour of different Na-Ca-phosphosilicate glasses by measuring the differential capacitance between blocking Pt electrodes. At low applied dc bias voltages, we detect a linear capacitance regime with…
We unify the Perdew-Zunger self-interaction correction (PZSIC) to approximate density functional theory (DFT), the Hubbard correction DFT+U, and Rung 3.5 functionals within the Adiabatic Projection formalism. We modify the Kohn-Sham…
Inspired by the reconstituted similarity renormalization group method, the reconstituted Foldy-Wouthuysen (FW) transformation is proposed. Applied to the Dirac equation in the covariant density functional theory, the reconstituted FW…
The polarization function of electrons with the tilted Dirac cone found in organic conductors is studied using the tilted Weyl equation. The dynamical property is explored based on the analytical treatment of the particle-hole excitation.…
Starting from the random phase approximation for the weakly coupled multiband tightly-bounded electron systems, we calculate the dielectric matrix in terms of intraband and interband transitions. The advantages of this representation with…
Relativistic spin-polarized electron beams are important for fundamental research and the industry, but their generation currently requires conventional accelerators or ultrastrong laser facilities, limiting their accessibility and broad…
In this paper we study the excitation spectrum of graphene in a strong magnetic field, beyond the Dirac cone approximation. The dynamical polarizability is obtained using a full $\pi$-band tight-binding model where the effect of the…
We report the experimental determination of the structure and response to applied electric field of the lower-temperature nematic phase of the previously reported calamitic compound 4-[(4-nitrophenoxy)carbonyl]phenyl2,4-dimethoxybenzoate…
We propose a fully ab initio theory to compute the electron density response under the perturbation in the local field. This method is based on our recently developed local dielectric response theory [Phys. Rev. B 92, 241107(R), 2015],…
The complete system of the B-spline solutions for the Dirac equation with the parity-nonconserving (PNC) weak interaction effective potential is obtained. This system can be used for the accurate evaluation of the radiative corrections to…
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…
Hadronic transport approaches based on an effective solution of the relativistic Boltzmann equation are widely applied for the dynamical description of heavy ion reactions at low beam energies. At high densities, the assumption of binary…
We explore the dielectric properties of graphene-like two-dimensional Kane-Mele topological insulators manifest in buckled honeycomb lattices (ex. silicene, germanene, etc.). The effect of an onsite potential difference ($\Delta_z$) between…
We present a comparison of methods for treating the electrostatic interactions of finite, isolated systems within periodic boundary conditions (PBCs), within Density Functional Theory (DFT), with particular emphasis on linear-scaling (LS)…
The combination of large spontaneous polarization and fluidity makes the newly discovered ferroelectric nematic liquid crystalline phase (NF) responsive to electric fields in ways that have no counterpart in other materials. We probe this…