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

We compare the performance of an approach using real frequency dependent polarizability to compute optical absorption spectra to linear-response time-dependent density functional theory (TD-DFT) for small organic dyes, oligomers of…

We present a variational principle for the extraction of a time-dependent orthonormal basis from random realizations of transient systems. The optimality condition of the variational principle leads to a closed-form evolution equation for…

Recently introduced time-dependent renormalized-natural-orbital theory (TDRNOT) is based on the equations of motion for the so-called natural orbitals, i.e., the eigenfunctions of the one-body reduced density matrix. Exact TDRNOT can be…

We show that quantum optimal control theory (OCT) and time-dependent density-functional theory (TDDFT) can be combined to provide realistic femtosecond laser pulses for an enhanced ionization yield in many-electron systems. Using the…

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…

Recent theoretical studies on the nonlinear response of spin and orbital degrees of freedom have discovered spin and orbital analogs of the photocurrent, with potential for characterizing topological materials and for applications. In this…

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavorable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like…

Time-dependent orbital-free density functional theory (TD-OFDFT) is an efficient ab-initio method for calculating the electronic dynamics of large systems. In comparison to standard TD-DFT, it computes only a single electronic state…

A combined approach of first-principles density-functional calculations and the systematic cluster-expansion scheme is presented. The dipole, quadrupole, and Coulomb matrix elements obtained from ab initio calculations are used as an input…

We formulate gaussian and circular random-matrix models representing a coupled system consisting of an absorbing and an amplifying resonator, which are mutually related by a generalized time-reversal symmetry. Motivated by optical…

Time-dependent structural reliability analysis of nonlinear dynamical systems is non-trivial; subsequently, scope of most of the structural reliability analysis methods is limited to time-independent reliability analysis only. In this work,…

We derive equations of motion for bivariational wave functions with orthogonal adaptive basis sets and specialize the formalism to the coupled cluster ansatz. The equations are related to the biorthogonal case in a transparent way, and…

A robust and efficient frequency dependent and non-local exchange-correlation $f_{xc}(r,r';\omega)$ is derived by imposing time-dependent density-functional theory (TDDFT) to reproduce the many-body diagrammatic expansion of the…

We present accurate optical spectra of semiconductors and insulators within a pure Kohn-Sham time-dependent density-functional approach. In particular, we show that the onset of the absorption is well reproduced when comparing to…

We investigate the numerical stability of time-dependent coupled-cluster theory for many-electron dynamics in intense laser pulses, comparing two coupled-cluster formulations with full configuration interaction theory. Our numerical…

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…

Time-dependent quantities are calculated in the linear response limit for a correlated one dimensional model atom driven by an external quadrupolar time-dependent field. Besides the analysis of the time-evolving energy change in the…

We present a comprehensive theoretical framework for calculating the linear and nonlinear optical responses of time-periodic quantum systems. Using density matrix evolution in the Floquet basis and adopting the length gauge, our approach…

In the present work, a new time-dependent exchange theory is presented wherein the symmetry constraints, on a multi-electron wavefunction, are properly accounted for. In so doing, the equations of motion, incorporating the required…

Using a super-operator formulation of linearized time-dependent density-functional theory, the dynamical polarizability of a system of interacting electrons is given a matrix continued-fraction representation whose coefficients can be…