相关论文: The generator coordinate method in time-dependent …

The interaction of laser fields with solid-state systems can be modeled efficiently within the velocity-gauge formalism of real-time time dependent density functional theory (RT-TDDFT). In this article, we discuss the implementation of the…

The time-dependent density functional theory (TDDFT) is the leading computationally feasible theory to treat excitations by strong electromagnetic fields. Here the theory is applied to coherent optical phonon generation produced by intense…

The multiconfiguration time-dependent Hartree-Fock (MCTDHF) method is formulated for treating the coupled electronic and nuclear dynamics of diatomic molecules without the Born- Oppenheimer approximation. The method treats the full…

We develop a method to calculate generic time-dependent correlation functions for inhomogeneous quantum quenches in (1+1)-dimensional conformal field theory (CFT) induced by sudden Hamiltonian deformations that modulate the energy density…

Transcorrelated methods provide an efficient way of partially transferring the description of electronic correlations from the ground state wavefunction directly into the underlying Hamiltonian. In particular, Dobrautz et al. [Phys. Rev. B,…

The exchange-correlation (XC) functional in density functional theory is used to approximate multi-electron interactions. A plethora of different functionals is available, but nearly all are based on the hierarchy of inputs commonly…

The formalism of density functional theory (DFT) can be easily extended to the time dependent case (TDDFT). However, while in the static case the theory is well established and is expected to be, at least in principle, an exact approach for…

In nuclear theory, the generator coordinate method (GCM), a type of configuration mixing method, is often used for the microscopic description of collective motions. However, the GCM has a problem that a structure of the collective…

Linear-response time-dependent density-functional theory (TDDFT) can describe excitonic features in the optical spectra of insulators and semiconductors, using exchange-correlation (xc) kernels behaving as $-1/k^{2}$ to leading order. We…

We apply the dynamical generator coordinate method (DGCM) with a conjugate momentum to a nuclear collective excitation. To this end, we first discuss how to construct a numerically workable scheme of the DGCM for a general one-body…

An approximate solution to the time-dependent density functional theory (TDDFT) response equations for finite systems is developed, yielding corrections to the single-pole approximation. These explain why allowed Kohn-Sham transition…

Time-dependent density functional theory (TDDFT) within the linear response regime provides a solid mathematical framework to capture excitations. The accuracy of the theory, however, largely depends on the approximations for the…

For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the…

We propose a systematic approach to the systems of correlated electrons, the so-called $\mathbf{k}$-DE-GWF method, based on reciprocal-space ($\mathbf{k}$-resolved) diagrammatic expansion of the variational Gutzwiller-type wave function for…

Understanding how non-adiabatic terms affect quantum dynamics is fundamental to improving various protocols for quantum technologies. We present a novel approach to computing the Adiabatic Gauge Potential (AGP), which gives information on…

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…

While the variational principle for excited-state energies leads to a route to obtaining excited-state densities from time-dependent density functional theory, relatively little attention has been paid to the quality of the resulting…

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…

Certain excitations, especially ones of long-range charge transfer character, are poorly described by time-dependent density functional theory (TDDFT) when typical (semi-)local functionals are used. A proper description of these excitations…

Strong correlation can be essentially captured with multireference wavefunction methods such as complete active space self-consistent field (CASSCF) or density matrix renormalization group (DMRG). Still, an accurate description of the…