Related papers: Accuracy of downfolding based on the constrained r…
Solving the many-electron problem, even approximately, is one of the most challenging and simultaneously most important problems in contemporary condensed matter physics with various connections to other fields. The standard approach is to…
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of the frequency-dependent density response operator. In…
Limitations of the Quasiparticle Random Phase Approximation (QRPA) are studied within an exactly solvable model, with a two body interaction of Fermi type. A special attention is paid to the violation of the Pauli exclusion principle (PEP)…
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…
We present an optimized random phase approximation method (optRPA26) that significantly improves upon conventional RPA. The method employs an empirically constructed hybrid functional to generate DFT orbitals to evaluate the RPA correlation…
The random phase approximation (RPA) is attracting renewed interest as a universal and accurate method for first-principles total energy calculations. The RPA naturally accounts for long-range dispersive forces without compromising accuracy…
A self-consistent random phase approximation (RPA) is proposed as an effective Hamiltonian method in Light-Front Field Theory (LFFT). We apply the general idea to the light-front massive Schwinger model to obtain a new bound state equation…
Linear response theory is a well-established method in physics and chemistry for exploring excitations of many-body systems. In particular, the quasiparticle random-phase approximation (QRPA) provides a powerful microscopic framework by…
The relative energies of different phases or polymorphs of molecular solids can be small, less than a kiloJoule/mol. Reliable description of such energy differences requires high quality treatment of electron correlations, typically beyond…
We apply the analytically solvable model of two electrons in two orbitals to diradical molecules, characterized by two unpaired electrons. The effect of the doubly occupied and empty orbitals is taken into account by means of random phase…
The random phase approximation (RPA) has emerged as a prominent first-principles method in material science, particularly to study the adsorption and chemisorption of small molecules on surfaces. However, its widespread application is…
We derive a widely-applicable first principles approach for determining two-body, static effective interactions for low-energy Hamiltonians with quantitative accuracy. The algebraic construction rigorously conserves all instantaneous…
Low-order hybridization expansion methods such as the non-crossing approximation (NCA) and the one-crossing approximation (OCA) are widely used impurity solvers in the study of strongly correlated systems, yet their accuracy in genuine…
Density matrix downfolding (DMD) is a technique for regressing low-energy effective Hamiltonians from quantum many-body Hamiltonians. One limiting factor in the accuracy of classical implementations of DMD is the presence of…
Developing theoretical understanding of complex reactions and processes at interfaces requires using methods that go beyond semilocal density functional theory to accurately describe the interactions between solvent, reactants and…
We will analyze the itinerant model for ferromagnetism with both single-site and two-site electron correlations. We will include band degeneration into the model. This will allow us to consider the on-site exchange interactions in the…
The particle-particle random phase approximation (pp-RPA) has been shown to be capable of describing double, Rydberg, and charge transfer excitations, for which the conventional time-dependent density functional theory (TDDFT) might not be…
LibRPA is a software package designed for efficient calculations of random phase approximation (RPA) electron correlation energies from first principles using numerical atomic orbital (NAOs). Leveraging a localized resolution of identity…
Accurate and efficient estimation of rare events probabilities is of significant importance, since often the occurrences of such events have widespread impacts. The focus in this work is on precisely quantifying these probabilities, often…
The Random Phase Approximation (RPA) for total energies has previously been shown to provide a qualitatively correct description of static correlation in molecular systems, where density functional theory (DFT) with local functionals are…