相关论文: Linear and nonlinear optical properties from TDOMP…

We present a method to infer the arbitrary space-dependent drift and diffusion of a nonlinear stochastic model driven by multiplicative fractional Gaussian noise from a single trajectory. Our method, fractional Onsager-Machlup optimisation…

We investigate the nonlinear optical susceptibilities of Mott insulators with the dynamical mean field approximation. The two-photon absorption (TPA) and the third-harmonic generation (THG) spectra are calculated, and the classification by…

Accurate and efficient approaches to predict the optical properties of organic semiconducting compounds could accelerate the search for efficient organic photovoltaic materials. Nevertheless, predicting the optical properties of organic…

We investigate the time an electronic excitation travels in a supermolecular setup using a measurement process in an open quantum-system framework. The approach is based on the stochastic Schr\"odinger equation and uses a Hamiltonian from…

We show how vibronic spectra in molecular systems can be simulated in an efficient and accurate way using first principles approaches without relying on the explicit use of multiple Born-Oppenheimer potential energy surfaces. We demonstrate…

We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from time-dependent or time-independent electric, magnetic, or…

The design of optical resonant systems for controlling light at the nanoscale is an exciting field of research in nanophotonics. While describing the dynamics of systems with few resonances is a relatively well understood problem,…

A time-dependent formulation for electron-hole excitations in extended finite systems, based on the Bethe-Salpeter equation (BSE), is developed using a stochastic wave function approach. The time-dependent formulation builds on the…

Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…

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…

Natural orbital theory is a computationally useful approach to the few and many-body quantum problem. While natural orbitals are known and applied since many years in electronic structure applications, their potential for time-dependent…

A novel algorithm was recently presented to utilize emerging time dependent probability density data to extract molecular potential energy surfaces. This paper builds on the previous work and seeks to enhance the capabilities of the…

When dealing with highly accurate modeling of time and frequency transfers into arbitrarily moving dielectrics medium, it may be convenient to work with Gordon's optical spacetime metric rather than the usual physical spacetime metric.…

The frequency-dependent conductivity is studied for the one-dimensional Hubbard model, using a selection rule, the Bethe ansatz, and symmetries associated with conservation laws. For densities where the system is metallic the absorption…

We employ the Dirac-Frenkel variational principle and multiple Davydov ansatz to study time-dependent fluorescence spectra of a driven qubit in the weak- to strong qubit-reservoir coupling regimes, where both the Rabi frequency and…

The projector augmented wave (PAW) method of Bl\"ochl linearly maps smooth pseudo wavefunctions to the highly oscillatory all-electron DFT orbitals. Compared to norm-conserving pseudopotentials (NCPP), PAW has the advantage of lower kinetic…

Quantum effects of plasmonic phenomena have been explored through ab-initio studies, but only for exceedingly small metallic nanostructures, leaving most experimentally relevant structures too large to handle. We propose instead an…

We have developed a novel multiscale computational scheme to describe coupled dynamics of light electromagnetic field with electrons and atoms in crystalline solids, where first-principles molecular dynamics based on time-dependent density…

We report Tensorial Tomographic Differential Phase-Contrast microscopy (T2DPC), a quantitative label-free tomographic imaging method for simultaneous measurement of phase and anisotropy. T2DPC extends differential phase-contrast microscopy,…

We study the time evolution of bosonic systems where multiple driven bosonic modes of light interact with multiple mechanical resonators through arbitrary, time-dependent, optomechanical-like interactions. We find the analytical expression…