Related papers: Electro-optic properties from ab initio calculatio…
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern…
Strong electron-electron interactions are known to significantly modify the electron-phonon coupling relative to the predictions of density functional theory, but this effect is challenging to calculate with realistic theories of strongly…
A critical challenge for density functional theory (DFT) in practice is its limited ability to treat static electron correlation, leading to errors in its prediction of charges, multiradicals, and reaction barriers. Recently, we combined…
The magneto-optic effects and electro-optic effects are the essential optic effects, although their theoretical explanations are not unified in the classical electromagnetic theory. Describing with the algebra of octonions, the…
Ab initio approaches are introduced for calculations of inelastic losses and vibrational damping in core level x-ray and electron spectroscopies. From the dielectric response function we obtain system-dependent self-energies, inelastic mean…
We consider near-critical two-dimensional statistical systems at phase coexistence on the half plane with boundary conditions leading to the formation of a droplet separating coexisting phases. General low-energy properties of…
Electronic susceptibilities are a very popular tool to study electronic and magnetic properties of materials, both in experiment and theory. Unfortunately, the numerical evaluation of even the bare susceptibility, which depends on the…
The dynamics of phase transitions (PT) in quantum field theories at finite temperature is most accurately described within the framework of dimensional reduction. In this framework, thermodynamic quantities are computed within the…
In a recent Letter [Phys. Rev. Lett. 103, 097403 (2009)], we outlined a computational method to calculate the optical properties of structures with a spatially nonlocal dielectric function. In this Article, we detail the full method, and…
An alternative to Density Functional Theory are wavefunction based electronic structure calculations for solids. In order to perform them the Exponential Wall (EW) problem has to be resolved. It is caused by an exponential increase of the…
The optical properties of defects in solids produce rich physics, from gemstone coloration to single-photon emission for quantum networks. Essential to describing optical transitions is electron-phonon coupling, which can be predicted from…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
Previous luminescence and absorption experiments in Co-doped ZnO revealed two ionization and one intrashell transition of $d(\textrm{Co}^{2+})$ electrons. Those optical properties are analyzed within the generalized gradient approximation…
We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…
The dielectric constant, which defines the polarization of the media, is a key quantity in condensed matter. It determines several electronic and optoelectronic properties important for a plethora of modern technologies from computer memory…
The real-time electronic dynamics on material surfaces is critically important to a variety of applications. However, their simulations have remained challenging for conventional methods such as the time-dependent density-functional theory…
The intercalated water into nanopores exhibits anomalous properties such as ultralow dielectric constant.~Multi-scale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and…
The recently developed information-theoretic approach to crystallographic symmetry classifications and quantifications in two dimensions (2D) from digital transmission electron and scanning probe microscope images is adapted for the…
Density functional theory (DFT) is a cornerstone of computational chemistry and materials science, but its computational cost limits its use in large-scale and high-throughput applications. While machine learning has accelerated energy…
We prove that the electron density function of a real physical system can be uniquely determined by its values on any finite subsystem. This establishes the existence of a rigorous density-functional theory for any open electronic system.…