相关论文: First-principles calculation of optical responses …

Numerically obtaining the inverse of a function is a common task for many scientific problems, often solved using a Newton iteration method. Here we describe an alternative scheme, based on switching variables followed by spline…

Nonlinear computation is essential for a wide range of information processing tasks, yet implementing nonlinear functions using optical systems remains a challenge due to the weak and power-intensive nature of optical nonlinearities.…

A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…

The increasing complexity of neural networks and the energy consumption associated with training and inference create a need for alternative neuromorphic approaches, e.g. using optics. Current proposals and implementations rely on physical…

We extend the recently proposed order-N algorithms (cond-mat/9703224) for calculating linear- and nonlinear-response functions in time domain to the systems described by nonorthonormal basis sets.

We introduce a versatile numerical method for modeling light diffraction in periodically patterned photonic structures containing quadratically nonlinear non-centrosymmetric optical materials. Our approach extends the generalized source…

Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…

Response calculations in density functional theory aim at computing the change in ground-state density induced by an external perturbation. At finite temperature these are usually performed by computing variations of orbitals, which involve…

The nonlinear optical response of materials under high-intensity electromagnetic fields is key to advancing THz optical technologies. This study introduces a theoretical approach to estimate the nonlinear refractive index coefficient n2 of…

We derive a nonlinear envelope equation to describe the propagation of broadband optical pulses in second order nonlinear materials. The equation is first order in the propagation coordinate and is valid for arbitrarily wide pulse…

When using Wannier functions to study the electronic structure of multi-parameter Hamiltonians $H^{(\boldsymbol k,\bf \lambda)}$ carrying a dependence on crystal momentum $\boldsymbol k$ and an additional periodic parameter $\bf\lambda$,…

We present a model reduction approach for the real-time solution of time-dependent nonlinear partial differential equations (PDEs) with parametric dependencies. The approach integrates several ingredients to develop efficient and accurate…

Developing realistic and precise models of the electronic properties of organic molecular crystals is crucial for understanding the full range of strongly correlated phases that they exhibit. By using \textit{ab initio} model construction…

In this paper we present an approach aimed at performing many-body calculations of Born-effective charges of crystalline insulators, by including the electron-correlation effects. The scheme is implemented entirely in the real space, using…

We present a wavefunction-based approach to correlated ab initio calculations on crystalline insulators of infinite extent. It uses the representation of the occupied and the unoccupied (virtual) single-particle states of the infinite solid…

We present a self-consistent, real-space calculation of the Wannier functions of Si and GaAs within density functional theory. We minimize the total energy functional with respect to orbitals which behave as Wannier functions under crystal…

We present a general ab initio method based on Wannier functions using the covariant derivative for simulating the photocurrent in solids. The method is widely applicable to charge/spin DC and AC photocurrent at any perturbation levels in…

Rare-earth metal oxyhydride compositions are currently attracting increasing attention to develop materials with unusual optical responses. Herein, using computer simulations of the electronic and optical properties, the optical responses…

We introduce an automated workflow for generating non-empirical Wannier-localized optimally-tuned screened range-separated hybrid (WOT-SRSH) functionals. WOT-SRSH functionals have been shown to yield highly accurate fundamental band gaps,…

Nonlinear imaging systems can surpass the limits of linear optics, but to date they have all relied on physical media (e.g. crystals) to work. These materials are all constrained by their physical properties, such as frequency selectivity,…