Related papers: Time-Dependent Relativistic Two-Component Equation…
We present a linear-response formalism for a system of correlated electrons out of equilibrium, as relevant for the probe optical absorption in pump-probe experiments. We consider the time dependent optical conductivity $\sigma(\omega,t)$…
We present a computationally tractable scheme of time-dependent transport phenomena within open-boundary time-dependent density-functional-theory. Within this approach all the response properties of a system are determined from the…
We report a new implementation of multireference algebraic diagrammatic construction theory (MR-ADC) for simulations of electron attachment and ionization in strongly correlated molecular systems (EA/IP-MR-ADC). Following our recent work on…
This chapter provides a basic introduction to excited-state extensions of density functional theory (DFT), including time-dependent (TD-)DFT in both its linear-response and its explicitly time-dependent formulations. As applied to the…
We review time-dependent multiconfiguration self-consistent-field (TD-MCSCF) method and time-dependent optimized coupled-cluster (TD-OCC) method for first-principles simulations of high-field phenomena such as tunneling ionization and…
Time-dependent coupled-cluster method with time-varying orbital functions, called time-dependent optimized coupled- cluster (TD-OCC) method, is formulated for multielectron dynamics in an intense laser field. We have successfully derived…
We present the theory and implementation of a highly efficient relativistic third-order algebraic diagrammatic construction [ADC(3)] method based on a four-component (4c) Dirac-Coulomb (DC) Hamiltonian for the calculation of ionization…
Electromagnetically induced absorption (EIA) was observed on a sample of $% ^{85}Rb$ in a magneto-optical trap using low intensity cw copropagating pump and probe optical fields. At moderate trapping field intensity, the EIA spectrum is…
A time-dependent equation of motion coupled cluster singles and doubles (TD-EOM-CCSD) method is implemented, which uses a reduced basis calculated with the asymmetric band Lanczos algorithm. The approach is used to study weak-field…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
Theoretical simulations of electron detachment processes are vital for understanding chemical redox reactions, semiconductor and electrochemical properties, and high-energy radiation damage. However, accurate calculations of ionized…
Electronic resonances are metastable states with finite lifetimes, encountered in processes such as photodetachment, electron transmission, and Auger decay. Resonances appear in Hermitian quantum mechanics as increased density of states in…
Time-Dependent Density Functional Theory (TDDFT) has recently been extended to describe many-body open quantum systems (OQS) evolving under non-unitary dynamics according to a quantum master equation. In the master equation approach,…
Linear response approach to the relativistic coupled-cluster (RCC) theory has been extended to estimate contributions from the parity and time-reversal violating pseudoscalar-scalar (Ps-S) and scalar-pseudoscalar (S-Ps) electron-nucleus…
We investigate the convergence of quasi-particle energies for periodic systems to the thermodynamic limit using increasingly large simulation cells corresponding to increasingly dense integration meshes in reciprocal space. The…
The simulation of strongly correlated electron systems remains a formidable challenge. Certain experimentally relevant dynamical response functions are especially difficult to calculate, due to issues of finite-size effects and the ill…
Nonlocal correlations play an essential role in correlated electron systems, especially in the vicinity of phase transitions and crossovers, where two-particle correlation functions display a distinct momentum dependence. In nonequilibrium…
We present the implementation of quadratic response theory based upon the relativistic equation-of-motion coupled cluster method. We showcase our implementation, whose generality allows us to consider both time-dependent and…
Spectroscopic techniques based on core-level excitations provide powerful tools for probing molecular and electronic structures with high spatial resolution. However, accurately calculating spectral features at the L or M edges is…
For time-independent excited states in conformal field theories, the entanglement entropy of small subsystems satisfies a `first law'-like relation, in which the change in entanglement is proportional to the energy within the entangling…