相关论文: Accurate high-harmonic spectra from time-dependent…

A key problem in the modern study of AI is predicting and understanding emergent capabilities in models during training. Inspired by methods for studying reactions in quantum chemistry, we present the ``2-datapoint reduced density matrix".…

We present a time-dependent density-functional method able to describe the photoelectron spectrum of atoms and molecules when excited by laser pulses. This computationally feasible scheme is based on a geometrical partitioning that…

Multidimensional coherent optical spectroscopy is one of the most powerful tools for investigating complex quantum mechanical systems. While it was conceived decades ago in magnetic resonance spectroscopy using micro- and radio-waves, it…

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…

This paper presents an efficient optimization technique for gridless {2-D} line spectrum estimation, named decoupled atomic norm minimization (D-ANM). The framework of atomic norm minimization (ANM) is considered, which has been…

A new approach is developed to evaluate contribution of the electron-electron correlations into bremsstrahlung from few-electron ions and atoms. Our approach is based on the explicit formula for the electron density distribution in such…

In parallel with the evolution of femtosecond and attosecond laser as well as free-electron laser technology, a variety of theoretical methods have been developed to describe the behavior of atoms, molecules, clusters, and solids under the…

We demonstrate that halogenated methane 2D-Terahertz Terahertz Raman (2D-TTR) spectra are determined by the complicated structure of the instrument response function (IRF) along $f_1$ and by the molecular coherences along $f_2$.…

This article examines the time-dependent Hartree-Fock (TDHF) approximation of single-particle dynamics in systems of interacting fermions. We find the TDHF approximation to be accurate when there are sufficiently many particles and the…

Advanced computational tools that describe the interaction of electrons with structured nanophotonic materials are crucial for theoretical predictions, specific design tasks, and the interpretation of experimental results. These tools open…

Density functional theory (DFT), one of the most widely utilized methods available to computational chemistry, fails to describe systems with statically correlated electrons. To address this shortcoming, in previous work we transformed DFT…

The variational determination of the two-fermion reduced density matrix is described for harmonically trapped, ultracold few-fermion systems in one dimension with equal spin populations. This is accomplished by formulating the problem as a…

In this thesis we present a new formalism to study linear and non-linear response in extended systems. Our approach is based on real-time solution of an effective Schr\"odinger equation. The coupling between electrons and external field is…

The multiconfiguration methods are widely used by quantum physicists and chemists for numerical approximation of the many electron Schr\"odinger equation. Recently, first mathematically rigorous results were obtained on the time-dependent…

A mixed quantum-classical approach to simulate the coupled dynamics of electrons and nuclei in nanoscale molecular systems is presented. The method relies on a second order expansion of the Lagrangian in time-dependent density functional…

Time-dependent electronic structure methods provide an efficient, accurate, and robust alternative to traditional time dependent methods for computing both linear and non-linear optical properties. With this in mind, we have developed the…

We extend our recently developed sparse-stochastic fragmented exchange formalism for ground-state hybrid DFT (ngH-DFT) to calculate absorption spectra within linear-response time-dependent Generalized Kohn-Sham DFT (LR-GKS-TDDFT), for…

We present an implementation of a time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method [R. Anzaki et al., Phys. Chem. Chem. Phys. 19, 22008 (2017)] with the full configuration interaction expansion for coupled…

We present a range-separated linear-response time-dependent density-functional theory (TDDFT) which combines a density-functional approximation for the short-range response kernel and a frequency-dependent second-order Bethe-Salpeter…

An $\it{ab \,\, initio}$ based fully microscopic approach is applied to study the nonlinear optical response of bulk Tellurium. The structural and electronic properties are calculated from first principles using the shLDA-1/2 method within…