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Plasma models, consisting of advection-diffusion Partial Differential Equations coupled with chemical reactions, are widely adopted to describe corona, streamers and dielectric barrier discharges. However, the complex geometry of the…
We use continuum mechanics [Tao \emph{et al}, PRL{\bf 103},086401] to approximate the dynamic density response of interacting many-electron systems. Thence we develop a numerically efficient exchange-correlation energy functional based on…
Physics-informed diffusion models typically enforce PDE constraints only on final outputs, leaving intermediate representations unconstrained and prone to shortcut learning under shifted boundary conditions. We introduce **REPA-P**, a…
The adsorption energy of benzene on various metal substrates is predicted using the random phase approximation (RPA) for the correlation energy. Agreement with available experimental data is systematically better than 10% for both coinage…
We present an accurate local density-functional for electronic-structure calculations within the density functional theory (DFT). The functional is derived by analyzing the structure of the standard perturbative expansion of the correlation…
Random phase approximation ground state contains electronic configurations where two (and more) identical electrons can occupy the same molecular spin-orbital violating the Pauli exclusion principle. This overcounting of electronic…
A detailed account of the implementation of equations of the Relativistic Density Functional Theory (RDFT) using basis sets of APW/LAPW type with flexible extensions provided by local orbitals is given. Earlier discoveries of the importance…
An algorithm is demonstrated that performs first-principles tracking of relativistic charged-particles. A covariant approach is used which relies on retarded vector potentials for trajectory integration instead of performing electromagnetic…
An effective medium approach similar to the coherent potential approximation (CPA) in the theory of disordered alloys and to the DMFT has been extended to the renormalization group equations in the local potential approximation (LPA).…
We present a new method to obtain interaction part of a model Hamiltonian from the result of the first-principles calculation. The effective interaction contained in the model is determined based on the random phase approximation (RPA). In…
The problems related to the existence of the spurious dipole mode (SDM) in the self-consistent nuclear-structure models are considered. A method is formulated that allows to eliminate coupling of the SDM with the physical modes in the…
We present an efficient particle-particle random phase approximation (ppRPA) approach that predicts accurate excitation energies of point defects, including the nitrogen-vacancy (NV$^-$) and the silicon-vacancy (SiV$^0$) centers in diamond…
A stochastic approach to time-dependent density functional theory (TDDFT) is developed for computing the absorption cross section and the random phase approximation (RPA) correlation energy. The core idea of the approach involves…
The Self Consistent Random Phase Approximation (SCRPA) and a Direct Analytical (DA) method are proposed to solve the Extended Hubbard Model in 1D. We have considered an Extended Hubbard Model (EHM) including on-site and off-site…
The dynamical effects of ground state correlations for excitation energies and transition strengths near the superfluid phase transition are studied in the soluble two level pairing model, in the context of the particle-particle self…
The many-body expansion (MBE) of energies of molecular clusters or solids offers a way to detect and analyze errors of theoretical methods that could go unnoticed if only the total energy of the system was considered. In this regard, the…
In this paper we develop a theoretical framework which allows us to study excitations of the nucleon. Assuming an effective two-body interaction as a model for low-energy QCD, we derive a relativistic TDHF equation for a many-body system of…
Nucleon self-energies for 40Ca, 48Ca, 60Ca isotopes are generated with the microscopic Faddeev-random-phase approximation (FRPA). These self-energies are compared with potentials from the dispersive optical model (DOM) that were obtained…
We study linear-response time-dependent density-functional theory (DFT) based on the single-determinant range-separated hybrid (RSH) scheme, i.e. combining a long-range Hartree-Fock exchange kernel with a short-range DFT…
Coupled cluster theory provides hierarchical many-particle models and is presently considered as the ultimate benchmark in quantum chemistry. Despite is practical significance, a rigorous mathematical analysis of its properties is still in…