Related papers: Beyond the random phase approximation with a local…
We report quasiparticle-energy calculations of the electronic bandstructure as measured by valence-band photoemission for selected II-VI compounds and group-III-nitrides. By applying GW as perturbation to the ground state of the fictitious,…
Recently there has been a renewed interest in the calculation of exact-exchange and RPA correlation energies for realistic systems. These quantities are main ingredients of the so-called EXX/RPA+ scheme which has been shown to be a…
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 devise a scheme for converting an existing exchange functional into its range-separated hybrid variant. The underlying exchange hole of the Becke-Roussel type has the exact second-order expansion in the interelectron distance. The…
Using an end-to-end differentiable implementation of the Kohn-Sham self-consistent field equations, we obtain an accurate neural network-based exchange and correlation (XC) functional of the electronic density. The functional is optimized…
We present a method to approximate post-Hartree-Fock correlation energies by using approximate natural orbitals obtained by the random phase approximation (RPA). We demonstrate the method by applying it to the helium atom, the hydrogen and…
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 describe a method for calculating the exchange and correlation (XC) contributions to the total energy, effective potential, and stress tensor in the generalized gradient approximation. We avoid using the analytical expressions for the…
The formulation of vertex corrections beyond the $GW$ approximation within the framework of perturbation theory is a subtle and challenging task, which accounts for the wide variety of schemes proposed over the years. Exact self-energies…
We consider electronic exchange and correlation effects in density-functional calculations of two-dimensional systems. Starting from wave function calculations of total energies and electron densities of inhomogeneous model systems, we…
An asymptotic corrected exchange hole potential analogous to Becke-Roussel [A. D. Becke and M. R. Roussel, Phys. Rev. A 39, 3761 (1989)] is constructed by modeling the exchange hole using the generalized coordinate transformation based on…
The status of different extensions of the Random Phase Approximation (RPA) is reviewed. The general framework is given within the Equation of Motion Method and the equivalent Green's function approach for the so-called Self-Consistent RPA…
In this work we describe a model for the exchange interaction of electrons, as it follows from the Pauli exclusion principle. Starting from Hartree-Fock theory and making use of the free electron-gas model we propose a simple scheme to…
Plane-wave electronic-structure predictions based upon orbital-dependent density-functional theory (OD-DFT) approximations, such as hybrid density-functional methods and self-interaction density-functional corrections, are severely affected…
We discuss that in the random phase approximation (RPA) the first derivative of the energy with respect to the Green's function is the self-energy in the GW approximation. This relationship allows us to derive compact equations for the RPA…
Stacking-dependent interlayer interactions are important for understanding the structural and electronic properties in incommensurable two dimensional material assemblies where long-range moir\'e patterns arise due to small lattice constant…
We present a study of the equilibrium properties of $sp$-bonded solids within the pseudopotential approach, employing recently proposed generalized gradient approximation (GGA) exchange correlation functionals. We analyze the effects of the…
Semilocal exchange-correlation functionals are the most accurate, realistic and widely used ones to describe the complex many-electron effects of two-dimensional quantum systems. Beyond local density approximation, the generalized gradient…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
Antiferromagnetic or charge density wave fluctuations couple with light through the recently discovered {\pi}-ton contribution to the optical conductivity, and quite generically constitute the dominant vertex corrections in low-dimensional…