相关论文: Time-dependent restricted-active-space self-consis…

In the last 10 years, we have observed an important increase of interest in the application of time-dependent energy density functional theory (TD-EDF). This approach allows to treat nuclear structure and nuclear reaction from small to…

Starting from a quantum theory of dissipation for nuclear collective motion, the time-dependent generator coordinate method (TDGCM) is extended to allow for dissipation effects in the description of induced fission dynamics. The extension…

The real-time-propagation formulation of time-dependent density-functional theory (RT-TDDFT) is an efficient method for modeling the optical response of molecules and nanoparticles. Compared to the widely adopted linear-response TDDFT…

The multiconfigurational time-dependent Hartree method (MCTDH) [Chem. Phys. Lett. {\bf 165}, 73 (1990); J. Chem. Phys. {\bf 97}, 3199 (1992)] is celebrating nowadays entering its third decade of tackling numerically-exactly a broad range of…

By simulating the real-time multielectron wavefunction with the multi-configurational time-dependent Hartree-Fock (MCTDHF) approach, we conduct an \textit{ab initio} study of the single-photon ionization process of a body-fixed water…

The time-dependent variational principle is used to optimize the linear and nonlinear parameters of Gaussian basis functions to solve the time-dependent Schrodinger equation in 1 and 3 dimensions for a one-body soft Coulomb potential in a…

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…

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

The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) with Ehrenfest dynamics offers an optimal trade-off between…

Collective mass tensors derived in the cranking approximation to the adiabatic time-dependent Hartree-Fock-Bogoliubov (ATDHFB) method are employed in a study of induced fission dynamics. Together with a collective potential determined in…

We present a trust-region augmented Hessian implementation (TRAH-SCF) for restricted and unrestricted Hartree-Fock and Kohn-Sham methods. With TRAH-SCF convergence can always be achieved with tight convergence thresholds, which requires…

We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment that employs approximations used in the time-dependent…

The generalized time-dependent generator coordinate method (TD-GCM) is extended to include pairing correlations. The correlated GCM nuclear wave function is expressed in terms of time-dependent generator states and weight functions. The…

Multireference systems are usually challenging to investigate using ab initio methods as they require an accurate description of static electron correlation. The urgency of developing similar approaches is even more pressing when molecules…

Using the Runge-Gross theorem that establishes the foundation of Time-dependent Density Functional Theory (TDDFT) we prove that for a given electronic Hamiltonian, choice of initial state, and choice of fragmentation, there is a unique…

In this work, we present a time-dependent (TD) selected configuration interaction method based on our recently-introduced adaptive configuration interaction (ACI). We show that ACI, in either its ground or excited state formalisms, is…

Multicomponent methods seek to treat select nuclei, typically protons, fully quantum mechanically and equivalent to the electrons of a chemical system. In such methods, it is well known that due to the neglect of electron-proton…

A numerical method to integrate the time-dependent Hartree-Fock Bogoliubov (TDHFB) equations with Gogny interaction is proposed. The feasibility of the TDHFB code is illustrated by the conservation of the energy, particle numbers, and…

The performance of time-independent, orbital optimized calculations of excited states is assessed with respect to charge transfer excitations in organic molecules in comparison to the linear-response time-dependent density functional theory…

We present a time-dependent density functional theory (TDDFT) based approach to compute the light-matter couplings between two different manifolds of excited states relative to a common ground state. These quantities are the necessary…