Related papers: An anisotropic functional for two-dimensional mate…
The abundant bonding possibilities of Carbon stimulate the design of numerous carbon allotropes, promising the foundation for exploring structure-functionality relationships. Herein, utilizing the space bending strategy, we successfully…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
Approximate exchange-correlation functionals built by modeling in a non-linear way the adiabatic connection (AC) integrand of density functional theory have many attractive features, being virtually parameters-free and satisfying different…
The numerical implementation of an exchange-correlation functional is not always an accurate reproduction of its theoretical specification. For example, density functionals for exchange and correlation can be defined by an exchange or…
Using a multiple scattering technique, we derived closed-form expressions for effective constitutive parameters and electro/magneto-strictive tensor components for 2D bi-anisotropic metamaterials. Using the principle of virtual work, we…
We employ the density matrix renormalization group to construct the exact time-dependent exchange correlation potential for an impurity model with an applied transport voltage. Even for short-ranged interaction we find an infinitely…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
We present a general approach for the construction of the exact local-energy-density functionals for a uniform N-dimensional electronic system in a magnetic field. For arbitrary dimension, we obtain explicit expressions for the matter,…
Complete control of electromagnetic fields requires particles that exhibit bianisotropic constituent parameters (i.e. permittivity, permeability, and chirality). Here, methods to analyze and synthesize two-dimensional, bianisotropic…
The anisotropy of the electronic transition is a well-known characteristic of low-dimensional transition-metal dichalcogenides, but their layer-thickness dependence has not been properly in- vestigated experimentally until now. Yet, it not…
Current-density-functional theory is used to perturbatively calculate single-particle energies of open-shell atoms prepared in a current-carrying state. We focus on the highest occupied such energy, because its negative is, in principle,…
The paper develops a new integral micromorphic elastic continuum model, which can describe dispersion properties of band-gap metamaterials, i.e., metamaterials that inhibit propagation of waves in a certain frequency range. The enrichment…
Black phosphorus has attracted great research interest due to its numerous applications in electronic devices, optoelectronic devices, energy storages and so on. Compared with the majority of two-dimensional materials, black phosphorus…
This is the second and the final part of the review on density functional theory (DFT), referred to as DFT-II. In the first review, DFT-I, we have discussed wavefunction-based methods, their complexity, and the basic of density functional…
We introduce a new form of density functional theory for the {\em ab initio} description of electronic systems in contact with a molecular liquid environment. This theory rigorously joins an electron density-functional for the electrons of…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
The optical properties of YNi$_2$B$_2$C are studied by using the first-principles full-potential linearized augmented plane wave (FLAPW) method within the local density approximation. Anisotropic behavior is obtained in the optical…
When a colloid is mixed with a depletant such as a non-adsorbing polymer, one observes attractive effective interactions between the colloidal particles. If these particles are anisotropic, analysis of these effective interactions is…
While the exact total energy of a separated open system varies linearly as a function of average electron number between adjacent integers, the energy predicted by semi-local density functional approximations curves upward and the…
The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…