Related papers: Range-separated density-functional theory with ran…
Currently, there is a growing interest in the development of a new hierarchy of methods based on the concept of seniority, which has been introduced quite recently in quantum chemistry. Despite the enormous potential of these methods, the…
We consider extended slow-fast systems of N interacting diffusions. The typical behavior of the empirical density is described by a nonlinear McKean-Vlasov equation depending on , the scaling parameter separating the time scale of the slow…
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…
The paper is an attempt to relate two vast areas of the applicability of the renormalization group (RG): field theoretic models and partial differential equations. It is shown that the Green function of a nonlinear diffusion equation can be…
Exchange hole is the principle constituent in density functional theory, which can be used to accurately design exchange energy functional and range separated hybrid functionals coupled with some appropriate correlation. Recently, density…
Several approaches to photonuclear reactions, based on the time-dependent density-functional theory, have been developed recently. The standard linearization leads to the random-phase approximation (RPA) or the quasiparticle-random-phase…
We develop the effective field theory of density fluctuations for a Newtonian self-gravitating N-body system in quasi-equilibrium, apply it to a homogeneous universe with small density fluctuations. Keeping the density fluctuation up to the…
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…
Based on our earlier works [Phys. Rev. B 75, 195127 (2007) & J. Chem. Phys. 128, 234703 (2008)], we propose a formally exact and numerically convenient approach to simulate time-dependent quantum transport from first-principles. The…
The Hartree-Fock-RPA approach is applied to the 1D anti-ferromagnetic Heisenberg model in the Jordan-Wigner representation. Somewhat contrary to expectation, this leads to reasonable results for spectral functions and sum rules in the…
We formulate a microscopic theory to calculate cross section of the radiative neutron capture reaction on neutron-rich nuclei using the continuum random-phase approximation (cRPA) to the time-dependent density functional theory (TDDFT).…
We present a new class of non-adiabatic approximations in time-dependent density functional theory derived from an exact expression for the time-dependent exchange-correlation potential. The approximations reproduce dynamical step and peak…
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…
We develop a systematic approach to construct energy functionals of the one-particle reduced density matrix (1RDM) for equilibrium systems at finite temperature. The starting point of our formulation is the grand potential $\Omega…
Covariant density functional theory, which has so far been applied only within the framework of static and time dependent mean field theory is extended to include Particle-Vibration Coupling (PVC) in a consistent way. Starting from a…
Time-dependent density functional theory continues to draw a large number of users in a wide range of fields exploring myriad applications involving electronic spectra and dynamics. Although in principle exact, the predictivity of the…
The spinless Falicov-Kimball model on the simple cubic lattice is analyzed in the Hubbard-I and dynamical mean field (DMFT) approximations. The Matsubara and real frequency itinerant electron Green's functions, the evolution of the system…
The rich and diverse dynamics of particle-based systems ultimately originates from the coupling of their degrees of freedom via internal interactions. To arrive at a tractable approximation of such many-body problems, coarse-graining is…
A generalization of the Density Functional Theory is proposed. The theory developed leads to single-particle equations of motion with a quasi-local mean-field operator, which contains a quasi-particle position-dependent effective mass and a…
We present a new hybrid multiconfigurational method based on the concept of range-separation that combines the density matrix renormalization group approach with density functional theory. This new method is designed for the simultaneous…