Related papers: The generator coordinate method in time-dependent …

A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…

We present the self-consistent implementation of current-dependent (hybrid) meta generalized gradient approximation (mGGA) density functionals using London atomic orbitals. A previously proposed generalized kinetic energy density is…

Quantum mechanical few-body systems in reduced dimensionalities can exhibit many interesting properties such as scale-invariance and universality. Analytical descriptions are often available for integer dimensionality, however, numerical…

Real-time time-dependent density functional theory (RT-TDDFT) is a powerful approach for investigating various ultrafast phenomena in materials. However, most existing RT-TDDFT studies rely on adiabatic local or semi-local approximations,…

This paper introduces a novel method for approximating the dynamics of a large autonomous system projected onto a fixed subspace. The core contribution is a novel recursive algorithm to construct an effective time-dependent generator that…

Time-dependent density functional theory is extended to include dissipative systems evolving under a master equation, providing a Hamiltonian treatment for molecular electronics. For weak electric fields, the isothermal conductivity is…

The Runge-Gross [E. Runge, and E. K. U. Gross, Phys. Rev. Lett., 52, 997 (1984)] action functional of time-dependent density-functional theory leads to a well-known causality paradox, i.e., a perturbation of the electronic density in the…

We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…

The GW Approximation is an ab initio approach to calculating electronic structure which avoids using the Local Density (LDA) Approximation, the Generalized Gradient (GGA) Approximation, or similar density functionals. It goes beyond the…

Excitonic effects in the optical absorption spectra of solids can be described with time-dependent density-functional theory (TDDFT) in the linear-response regime, using a simple class of approximate, long-range corrected (LRC)…

The possibility of using the generator coordinate method (GCM) using hybrid quantum-classical algorithms with reduced quantum resources is discussed. The task of preparing the basis states and calculating the various kernels involved in the…

We identify a new variational inference scheme for dynamical systems whose transition function is modelled by a Gaussian process. Inference in this setting has either employed computationally intensive MCMC methods, or relied on…

We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…

A self-consistent calculation scheme for correlated electron systems is created based on the density-functional theory (DFT). Our scheme is a multi-reference DFT (MR-DFT) calculation in which the electron charge density is reproduced by an…

To address the impact of electron correlations in the linear and non-linear response regimes of interacting many-electron systems exposed to time-dependent external fields, we study one-dimensional (1D) systems where the interacting problem…

We study the single-band Hubbard model under the action of an external magnetic field using the cumulant Green's functions method (CGFM). The starting point of the method is to diagonalize a cluster containing N correlated sites (seed) and…

Dynamical observables can often be described by time correlation functions (TCFs). However, efficiently calculating TCFs for complex quantum systems is a significant challenge, which generally requires solving the full dynamics of the…

Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…

We present recent advances in Density Functional Theory (DFT) for applications to the field of quantum transport, with particular emphasis on transport through strongly correlated systems. We review the foundations of the popular…

We develop a generic method in Liouville space to describe the dissipative dynamics of coherent interacting quantum dots with adiabatic time dependence beyond linear response. We show how the adiabatic response can be related to effective…