相关论文: First-principles calculation of optical responses …
Spatially localized one-electron orbitals, orthogonal and nonorthogonal, are widely used in electronic structure theory to describe chemical bonding and speed up calculations. In order to avoid linear dependencies of localized orbitals, the…
We present a novel general framework to deal with forward and backward components of the electromagnetic field in axially-invariant nonlinear optical systems, which include those having any type of linear or nonlinear transverse…
We show that an optimized projection functions method can automatically construct maximally localized Wannier functions even for bands with nontrivial topology. We demonstrate this method on a tight-binding model of a two-dimensional…
Optical properties of components in a linac can be reconstructed from analysis of the orbit response matrix, composed from responses of BPMs to changes in currents of dipole correctors. An efficient way to record such response, discussed in…
Methods for calculating an electron density of a periodic crystal constructed using non-orthogonal localised orbitals are discussed. We demonstrate that an existing method based on the matrix expansion of the inverse of the overlap matrix…
The structure of the electronic nonlinear optical conductivity is elucidated in a detailed study of the time-reversal symmetric two-band model. The nonlinear conductivity is decomposed as a sum of contributions related with different…
We present a new method to calculate optical properties of strongly correlated systems. It is based on dynamical mean field theory and it uses as an input realistic electronic structure obtained by local density functional calculations.…
Metaoptics are thin, planar surfaces consisting of many subwavelength optical resonators that can be designed to simultaneously control the amplitude, phase, and polarization to arbitrarily shape an optical wavefront much in the same manner…
In the framework of General Relativity we develop a method for analysis of the operation of the optical position meters in their photodetectors proper reference frames. These frames are non-inertial in general due to the action of external…
Over the last two decades, following the early developments on maximally localized Wannier functions, an ecosystem of electronic-structure simulation techniques and software packages leveraging the Wannier representation has flourished.…
Linear and nonlinear optical effect has been widely discussed in large quantity of materials using theoretical or experimental methods. Except linear optical conductivity, higher-order nonlinear responses are not studied fully. Starting…
Localized bases play an important role in understanding electronic structure. In periodic insulators, a natural choice of localized basis is given by the Wannier functions which depend a choice of unitary transform known as a gauge…
An ab initio Hartree-Fock approach aimed at directly obtaining the localized orthogonal orbitals (Wannier functions) of a crystalline insulator is described in detail. The method is used to perform all-electron calculations on the ground…
We propose and demonstrate theoretically a method to achieve and design optical nonlinear responses through a light-mediated spatial hybridization of different standard nonlinearities. The mechanism is based on the fact that optical…
We describe a strategy for solving nonlinear eigenproblems numerically. Our approach is based on the approximation of a vector-valued function, defined as solution of a non-homogeneous version of the eigenproblem. This approximation step is…
In this paper, we suggest two ways of calculating interpolation models for unconstrained smooth nonlinear optimization when Hessian-vector products are available. The main idea is to interpolate the objective function using a quadratic on a…
We present a computational scheme to study spin excitations in magnetic materials from first principles. The central quantity is the transverse spin susceptibility, from which the complete excitation spectrum, including single-particle…
We present a theoretical study of the optical response of a nonlinear oscillator formed by coupling a metal nanoparticle local surface plasmon resonance to excitonic degrees of freedom in a monolayer transition-metal dichalcogenide. We show…
Matrix elements between nonorthogonal Slater determinants represent an essential component of many emerging electronic structure methods. However, evaluating nonorthogonal matrix elements is conceptually and computationally harder then…
In this work we present a derivation of the real-time time-dependent orbital-optimized M{\o}ller-Plesser TDOMP2 and its biorthogonal companion, time-dependent non-orthogonal OMP2 (TDNOMP2), theory starting from the time-dependent…