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We report variational and diffusion Quantum Monte Carlo ground-state energies of the three-dimensional electron gas using a model periodic Coulomb interaction and backflow corrections for N=54, 102, 178, and 226 electrons. We remove…

Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are…

Based on a recent exchange--correlation kernel developed within Time--Dependent--Density--Functional Theory we derive a practical and general expression for the three--point vertex function. We show that excitonic effects in LiF strongly…

We study the excitation energy transfer (EET) for a simple model in which a massless scalar particle is exchanged between two molecules. We show that a finite-size effect appears in EET by the interaction energy due to overlapping of the…

We develop a general theory to study the electromagnetically induced transparency (EIT) in ultracold quantum gases, applicable for both Bose and Fermi gases with arbitrary inter-particle interaction strength. We show that, in the weak probe…

We report a detailed study of features of electron-impact excitation (EIE) of Ca IV for the first time using the relativistic Breit-Pauli R-Matrix method with a large close coupling wavefunction expansion of 54 fine structure levels…

The recent many-body expanded full configuration interaction (MBE-FCI) method is reviewed by critically assessing its advantages and drawbacks in the context of contemporary near-exact electronic structure theory. Besides providing a…

In effective single-electron theories, self-interaction manifests itself through the unphysical dependence of the energy of an electronic state as a function of its occupation, which results in important deviations from the ideal Koopmans…

We investigate the excitonic energy transfer (EET) in the Fenna-Matthews-Olsen complex and obtain the linear absorption spectrum (at 300 K) by a phenomenological time-convolutionless (TCL) master equation which is validated by utilizing…

We use effective field theory to compute the influence of nuclear structure on precision calculations of atomic energy levels. As usual, the EFT's effective couplings correspond to the various nuclear properties (such as the charge radius,…

Measurements of energy separations in highly charged ions can in many cases nowadays be performed with very high accuracy, an accuracy that sometimes cannot be matched by the corresponding theoretical calcula- tions. Furthermore, it has…

We investigate the dynamics of a generic interacting many-body system under conditions of electromagnetically induced transparency (EIT). This problem is of current relevance due to its connection to non-linear optical media realized by…

We extend first-order multiconfigurational symmetry-adapted perturbation theory, SAPT(MC), [Hapka M. et al. JCTC, 2021, 17], to account for double-exchange effects, where up to two electron pairs are exchanged between interacting monomers.…

The Effective Field Theory of Large-Scale Structure (EFTofLSS) attempts to amend some of the shortcomings of the traditional perturbative methods used in cosmology. It models the evolution of long-wavelength perturbations above a cutoff…

The impact of residual electron correlation beyond the equation-of-motion coupled-cluster singles and doubles approximation (EOM-CCSD) on positions and widths of electronic resonances is investigated. To establish a method that accomplishes…

The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…

The capability of density-functional theory to deal with the ground-state of strongly correlated low-dimensional systems, such as semiconductor quantum dots, depends on the accuracy of functionals developed for the exchange and correlation…

Although the convergent close-coupling (CCC) method has achieved unprecedented success in obtaining accurate theoretical cross sections for electron-atom scattering, it generally fails to yield converged energy distributions for ionization.…

Understanding the mechanisms of efficient and robust energy transfer in organic systems provides us with new insights for the optimal design of artificial systems. In this paper, we explore the dynamics of excitation energy transfer (EET)…

Electrochemical Impedance Spectroscopy (EIS) is a non-invasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS…