Related papers: Long-range correlation energy calculated from coup…
Multi-configuration range-separated density-functional theory is extended to the time-dependent regime. An exact variational formulation is derived. The approximation, which consists in combining a long-range…
Using methods borrowed from machine learning we detect in a fully algorithmic way long range effects on local physical properties in a simple covalent system of carbon atoms. The fact that these long range effects exist for many…
Bounds on the exchange-correlation energy of many-electron systems are derived and tested. By using universal scaling properties of the electron-electron interaction, we obtain the exponent of the bounds in three, two, one, and quasi-one…
We extend our recently proposed Deep Learning-aided many-body dispersion (DNN-MBD) model to quadrupole polarizability (Q) terms using a generalized Random Phase Approximation (RPA) formalism, thus enabling the inclusion of van der Waals…
Long-range exchange and correlation effects, responsible for the failure of currently used approximate density functionals in describing van der Waals forces, are taken into account explicitly after a separation of the electron-electron…
A mixture of solvent particles with short-range, directional interactions and solute particles with short-range, isotropic interactions that can bond multiple times is of fundamental interest in understanding liquids and colloidal mixtures.…
We show how an embedded many-body expansion (EMBE) can be used to calculate accurate \emph{ab initio} energies of water clusters and ice structures using wavefunction-based methods. We use the EMBE described recently by Bygrave \emph{et…
Fragmentation methods such as the many-body expansion (MBE) are a common strategy to model large systems by partitioning energies into a hierarchy of decreasingly significant contributions. The number of fragments required for chemical…
Electron-positron interactions have been utilized in various fields of science. Here we develop time-dependent multi-component density functional theory to study the coupled electron-positron dynamics from first principles. We prove that…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
In this paper the nuclear configurational entropy of the energy--energy correlation function is scrutinized, in $e^+e^-$ collisions to hadrons in the back-to-back region, within the QCD perturbative theory. The critical points of the…
For the paradigmatic case of H2-dissociation we compare state-of-the-art many-body perturbation theory (MBPT) in the GW approximation and density-functional theory (DFT) in the exact-exchange plus random-phase approximation for the…
The quantitative description of correlated electron materials remains a modern computational challenge. We demonstrate a numerical strategy to simulate correlated materials at the fully ab initio level beyond the solution of effective…
For many-body systems with short range interaction a series of relations were derived connecting many properties of the system to the dynamics of a closely packed few-body subsystems. Some of these relations were experimentally verified in…
We investigate energy correlators in semi-inclusive electron-positron annihilation as precision probes of parton hadronization dynamics. Using soft-collinear effective theory, we analyze the correlation patterns between the examined hadron…
Parity and time-reversal violating electric dipole moment (EDM) of $^{171}$Yb is calculated accounting for the electron correlation effects over the Dirac-Hartree-Fock (DHF) method in the relativistic Rayleigh-Schr\"odinger many-body…
Given the growing significance of 2D materials in various optoelectronic applications, it is imperative to have simulation tools that can accurately and efficiently describe electron correlation effects in these systems. Here, we show that…
We investigate the impact of dissipation on the energy balance in the electron dynamics of metal clusters excited by strong electro-magnetic pulses. The dynamics is described theoretically by Time-Dependent Density-Functional Theory (TDDFT)…
We have extended the momentum-dependent local-ansatz (MLA) wavefunction method to the first-principles version using the tight-binding LDA+U Hamiltonian for the description of correlated electrons in the real system. The MLA reduces to the…