Related papers: Random Phase Approximation Applied to Many-Body No…
Non-covalent interactions are essential in the description of soft matter, including materials of technological importance and biological molecules. In density-functional theory, common approaches fail to describe dispersion forces, an…
The LDA+DMFT approach merges conventional band structure theory in the local density approximation (LDA) with a state-of-the-art many-body technique, the dynamical mean-field theory (DMFT). This new computational scheme has recently become…
When electron-electron correlations are important, it is often necessary to use exact numerical methods, such as Lanczos diagonalization, to study the full many-body Hamiltonian. Unfortunately, such exact diagonalization methods are…
Biologically functional liquid-liquid phase separation of intrinsically disordered proteins (IDPs) is driven by interactions encoded by their amino acid sequences. Little is currently known about the molecular recognition mechanisms for…
Self-consistent factorization of two-body residual interaction is proposed for arbitrary density- and current-dependent energy functionals. Following this procedure, a separable RPA (SRPA) method is constructed. SRPA considerably simplifies…
We check the accuracy of the constrained random phase approximation (cRPA) downfolding scheme by considering one-dimensional two- and three-orbital Hubbard models with a target band at the Fermi level and one or two screening bands away…
We establish existence and uniqueness of the solution to the Dyson equation for the density-density response function in time-dependent density functional theory (TDDFT) in the random phase approximation (RPA). We show that the poles of the…
Kohn-Sham density functional theory (DFT) is the workhorse of quantum chemistry, offering an attractive balance between accuracy and computational cost. Although exact in principle, DFT in practice relies on an approximation to the unknown…
Large-scale calculations of the E1 strength are performed within the random phase approximation (RPA) based on the relativistic point-coupling mean field approach in order to derive the radiative neutron capture cross sections for all…
A two-component system of penetrable particles interacting via a gaussian core potential is considered, which may serve as a crude model for binary polymer solutions. The pair structure and thermodynamic properties are calculated within the…
We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set…
The collective excitation phenomena in atomic nuclei are studied in two different formulations of the Random Phase Approximation (RPA): (i) RPA based on correlated realistic nucleon-nucleon interactions constructed within the Unitary…
Technological developments and open data policies have made large, global environmental datasets accessible to everyone. For analysing such datasets, including spatiotemporal correlations using traditional models based on Gaussian processes…
An accurate determination of the electron correlation energy is essential for describing the structure, stability, and function in a wide variety of systems, ranging from gas-phase molecular assemblies to condensed matter and…
The ground state of a many body Hamiltonian considered in the quasiparticle representation is redefined by accounting for the quasiparticle quadrupole pairing interaction. The residual interaction of the newly defined quasiparticles is…
Deterministic models for radiation transport describe the density of radiation particles moving through a background material. In radiation therapy applications, the phase space of this density is composed of energy, spatial position and…
First-principles dynamical CPA (Coherent-Potential Approximation) for electron correlations has been developed further by taking into account higher-order dynamical corrections with use of the asymptotic approximation. The theory is applied…
The Quasiparticle Random Phase Approximation (QRPA) is used in evaluation of the total muon capture ratesfor the final nuclei participating in double-beta decay. Several variants of the method are used, depending on the size of the single…
A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…
We discuss a general treatment based on the mean field plus random phase approximation (RPA) for the evaluation of subsystem entropies and negativities in ground states of spin systems. The approach leads to a tractable general method,…