Related papers: Development of ab initio Hubbard parameter calcula…
Continuous-time optimization models have successfully been used to capture the impact of ramping limitations in power systems. In this paper, the continuous-time framework is adapted to model flexible hydropower resources interacting with…
Based on the variational Gutzwiller theory, we present a method for the computation of response functions for multiband Hubbard models with general local Coulomb interactions. The improvement over the conventional random-phase approximation…
The thermal radiative transfer equations model temperature evolution through a background medium as a result of radiation. When a large number of particles are absorbed in a short time scale, the dynamics tend to a non-linear diffusion-type…
Port-Hamiltonian systems provide an energy-based modeling paradigm for dynamical input-state-output systems. At their core, they fulfill an energy balance relating stored, dissipated and supplied energy. To accurately resolve this energy…
We describe the quantum dynamics of the Hubbard model at semi-classical level, by implementing the Time-Dependent Variational Principle (TDVP) procedure on appropriate macroscopic wavefunctions constructed in terms of su(2)-coherent states.…
Recently proposed data-driven predictive control schemes for LTI systems use non-parametric representations based on the image of a Hankel matrix of previously collected, persistently exciting, input-output data. Persistence of excitation…
In this paper, we apply the recently developed ab initio renormalized excitonic method (REM) to the excitation energy calculations of various molecular aggregates, through the extension of REM to the time-dependent density functional theory…
Electronic coupling matrix elements are important to the theoretical description of electron transfer processes. However, they are notoriously difficult to obtain accurately from time- dependent density functional theory (TDDFT). Here, we…
Extracting molecular properties from a wave function can be done through the linear response (LR) formalism or, equivalently, the equation of motion (EOM) formalism. For a simple model system, He in a 6-31G basis, it is here shown that…
Many-body electron-hole interactions are essential for understanding non-linear optical processes and ultrafast spectroscopy of materials. Recent first principles approaches based on nonequilibrium Green's function formalisms, such as the…
Linear-response time-dependent density functional theory (LR-TDDFT) for core level spectroscopy using standard local functionals suffers from self-interaction error and a lack of orbital relaxation upon creation of the core hole. As a…
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In…
First principle theoretical modeling of out-of-equilibrium processes observed in attosecond pump-probe transient absorption spectroscopy (TAS) triggering pure electron dynamics remains a challenging task, specially for heavy elements and/or…
We present dynamical mean field theory (DMFT) results for the local spectral densities of the one- and two-particle response functions for the infinite dimensional Hubbard model in a magnetic field. We look at the different regimes…
A decomposition of the exact exchange-correlation potential of time-dependent density functional theory into an interaction component and a kinetic component offers a new starting point for non- adiabatic approximations. The components are…
Linear-response time-dependent density functional theory (LR-TDDFT) simulations of disordered extended systems require averaging over different snapshots of ion configurations to minimize finite size effects due to the snapshot--dependence…
Linear TD($\lambda$) is one of the most fundamental reinforcement learning algorithms for policy evaluation. Previously, convergence rates are typically established under the assumption of linearly independent features, which does not hold…
The construction of a better exchange-correlation potential in time-dependent density functional theory (TDDFT) can improve the accuracy of TDDFT calculations and provide more accurate predictions of the properties of many-electron systems.…
We reexamine the kink-like parameterization of the deceleration parameter to derive constraints on the transition redshift from cosmic deceleration to acceleration. This is achieved using observational Hubble data, Type Ia Supernovae…
Time-Dependent Density Functional Theory (TDDFT) has been currently established as a computationally cheaper, yet effective, alternative to the Many-Body Perturbation Theory (MBPT) for calculating the optical properties of solids. Within…