Related papers: Ab Initio Second-Order Nonlinear Optics in Solids:…
Various nonlinear characteristics of solid states, such as the circular photogalvanic effect of time-reversal symmetric insulators, the quantized photogalvanic effect of Weyl semimetals, and the nonlinear Hall effect of time-reversal…
Second-harmonic generation (SHG) is a fundamental nonlinear optical process widely used in photonics; however, it is strictly forbidden in the bulk of centrosymmetric materials due to their inversion symmetry. Nevertheless, applying an…
We survey approaches to nonrelativistic density functional theory (DFT) for nuclei using progress toward ab initio DFT for Coulomb systems as a guide. Ab initio DFT starts with a microscopic Hamiltonian and is naturally formulated using…
Many important ultrafast phenomena take place in the liquid phase. However, there is no practical theory to predict how liquids respond to intense light. Here, we propose an $ab~initio$ accurate method to study the non-perturbative…
Quadratic optical parametric processes form the foundation for a variety of applications related to classical and quantum frequency conversion, which have attracted significant interest recently in on-chip implementation. These processes…
We study electric field induced two-dimensional coherent nonlinear optical spectroscopy (2DCS) in a Kitaev magnet at finite temperature. We show that 2DCS is susceptible to both types of fractional quasiparticles of this quantum…
A two-parameter extension of the density-scaled double hybrid approach of Sharkas et al. [J. Chem. Phys. 134, 064113 (2011)] is presented. It is based on the explicit treatment of a fraction of multideterminantal exact exchange. The…
The technological performances of metallic compounds are largely influenced by atomic ordering. Although there is a general consensus that successful theories of metallic systems should account for the quantum nature of the electronic glue,…
Recent experimental results have demonstrated the ability of monolayer MoS$_2$ to efficiently generate second harmonic fields with susceptibilities between 0.1 and 100 nm/V. However, no theoretical calculations exist with which to interpret…
Density Functional Theory has long struggled to obtain the exact exchange-correlational (XC) functional. Numerous approximations have been designed with the hope of achieving chemical accuracy. However, designing a functional involves…
The optical response functions and band structures of LiCoO$_2$ are studied at different levels of approximation, from density functional theory (DFT) in the generalized gradient approximation (GGA) to quasiparticle self-consistent QS$GW$…
In existing theoretical approaches to core-level excitations of transition-metal ions in solids relaxation and polarization effects due to the inner core hole are often ignored or described phenomenologically. Here we set up an ab initio…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
Nuclear structure and reaction theory are undergoing a major renaissance with advances in many-body methods, realistic interactions with greatly improved links to Quantum Chromodynamics, the advent of high performance computing, and…
Shear to longitudinal mode conversion via second harmonic generation is studied theoretically and computationally for plane waves in a two-dimensional, adhesive, hexagonally close-packed microscale granular medium. The model includes…
The density functional theory for superconductors developed in the preceding article [cond-mat/0408685] is applied to the calculation of superconducting properties of several elemental metals. In particular, we present results for the…
A density-functional theory is established for inhomogeneous superfluids at finite temperature, subject to time-dependent external fields in isothermal conditions. After outlining parallelisms between a neutral superfluid and a charged…
The efficient optical second-harmonic generation (SHG) of two-dimensional (2D) crystals, coupled with their atomic thickness that circumvents the phase-match problem, has garnered considerable attention. While various 2D heterostructures…
We present a systematic, quasi-automated methodology for generating electronic models in the framework of second-principles density functional theory (SPDFT). This approach enables the construction of accurate and computationally efficient…
We derive a microscopic optical potential for intermediate energies using ab initio translationally invariant nonlocal one-body nuclear densities computed within the no-core shell model (NCSM) approach utilizing two- and three-nucleon…