Related papers: Time-Dependent Relativistic Two-Component Equation…
Recent advances in many-body physics have made it possible to study correlated electron systems at the two-particle level. In Dynamical Mean-Field theory, it has been shown that the metal-insulator phase diagram is closely related to the…
The 2D TI edge states are considered within the Volkov-Pankratov (VP) Hamiltonian. A smooth transition between TI and OI is assumed. The edge states are formed in the total gap of homogeneous 2D material. A pair of these states are of…
The correct assessment of battery states is essential to maximize battery pack performances while ensuring reliable and safe operation. This work introduces EIS2MOD, a novel modelling framework for Li-ion cells based on Distribution of…
We present a comprehensive theoretical investigation on the dynamic electronic response of a noninteracting quantum dot system to various forms of time-dependent voltage applied to the single contact lead. Numerical simulations are carried…
In the presence of a (time-dependent) macroscopic electric field the electron dynamics of dielectrics cannot be described by the time-dependent density only. We present a real-time formalism that has the density and the macroscopic…
Coherent virtual absorption refers to time-limited storage of optical energy in lossless configurations due to excitation of a complex zero frequency through proper temporal engineering of the incident wave. Given the dynamics underlying…
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
Time-dependent density functional theory (TDDFT) is a standard approach for calculating optical excitations of molecules and solids, while ensemble DFT (EDFT) is a promising alternative under development. We introduce ensemble TDDFT…
The equation of motion coupled cluster singles and doubles model (EOM-CCSD) is an accurate, black-box correlated electronic structure approach to investigate electronically excited states and electron attachment or detachment processes. It…
The optical properties of molecules close to plasmonic nanostructures greatly differ from their isolated molecule counterparts. To theoretically investigate such systems in a Quantum Chemistry perspective, one has to take into account that…
A simple explanation is given for the exactness of the extended Koopmans' theorem for computing the removal energy of any many-electron system to the lowest-energy ground state ion of a given symmetry. In particular, by removing the…
We propose a first-principles time-dependent density functional theoretical (TDDFT) approach in momentum (P) space for quantitative study of electron transport in molecular devices under arbitrary biases. In this approach, the basic…
A comprehensive description of molecular electron transfer reactions is essential for our understanding of fundamental phenomena in bio-energetics and molecular electronics. Experimental studies of molecular systems in condensed-phase…
The dipole moment is a crucial molecular property linked to a molecular system's bond polarity and overall electronic structure. To that end, the electronic dipole moment, which results from the electron density of a system, is often used…
We derive the two-time linear response theory for out-of-equilibrium pumped systems, generic pump-probe delays and probe frequencies. Such a theory enormously simplifies the numerical calculations, for instance, of the optical conductivity…
The Empirical Mode Decomposition (EMD) provides a tool to characterize time series in terms of its implicit components oscillating at different time-scales. We apply this decomposition to intraday time series of the following three…
The exact Dirac equation for the energy-dependent Coulomb (EDC) potential including a Coulomb-like tensor (CLT) potential has been studied in the presence of spin and pseudospin (p-spin) symmetries with arbitrary spin-orbit quantum number…
This paper explores the integration of symmetries into the Koopman-operator framework for the analysis and efficient learning of equivariant dynamical systems using a group-convolutional approach. Approximating the Koopman operator by…
We present our computational implementation of the equation-of-motion (EOM) coupled-cluster (CC) singles, doubles, and triples (SDT) method for computing doubly ionized (DIP) and two-electron attached (DEA) states within Q-CHEM. These…
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…