Related papers: Range-separated double-hybrid density-functional t…
Condensed ionic systems are described in the framework of a combined approach that takes into account both long-range and short-range interactions. Short-range interaction is expressed in terms of mean potentials and long-range interaction…
We lay out the extension of range-separated density-functional theory to a four-component relativistic frame-work using a Dirac-Coulomb-Breit Hamiltonian in the no-pair approximation. This formalism combines a wave-function method for the…
Kohn-Sham DFT with optimally tuned range-separated hybrid (RSH) functionals provides accurate and nonempirical fundamental gaps for a wide variety of finite-size systems. The standard tuning procedure relies on calculation of total energies…
We propose a novel approach to electron correlation for multireference systems. It is based on particle-hole (ph) and particle-particle (pp) theories in the second-order, developed in the random phase approximation (RPA) framework for…
The combination of density functional theory with other approaches to the many-electron problem through the separation of the electron-electron interaction into a short-range and a long-range contribution is a promising method, which is…
Recent studies of pairing and charge order in materials such as FeSe, SrTiO$_3$, and 2H-NbSe$_2$ have suggested that momentum dependence of the electron-phonon coupling plays an important role in their properties. Initial attempts to study…
Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham density functional theory (GKS-DFT) have been shown to restore a general $1/(r\varepsilon)$ asymptotic decay of the electrostatic interaction in dielectric…
Coupled-cluster theory with single and double excitations (CCSD) is a promising ab initio method for the electronic structure of three-dimensional metals, for which second-order perturbation theory (MP2) diverges in the thermodynamic limit.…
Double-hybrid density functional theory (DHDFT) offers a pathway to accuracies approaching composite wavefunction approaches like G4 theory. However, the GLPT2 (G{\"o}rling 2nd order perturbation theory) term causes them to partially…
Long-range interactions are essential determinants of chemical system behaviour across diverse environments. We present a foundation framework that integrates explicit polarizable long-range physics with an equivariant graph neural network…
We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…
We have investigated the effect of F12 geminals on the basis set convergence of harmonic frequencies calculated using two representative double-hybrid density functionals, namely B2GP-PLYP and revDSD-PBEP86-D4. Like previously found for…
A model for ionic solutions with an attractive short-range pair interaction between the ions is presented. The short-range interaction is accounted for by adding a quadratic non-local term to the Poisson-Boltzmann free energy. The model is…
Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…
We investigate the accuracy of a number of wavefunction based methods at the heart of quantum chemistry for metallic systems. Using Hartree-Fock as a reference, perturbative (M{\o}ller-Plesset, MP) and coupled cluster (CC) theories are used…
Consistency between the exchange-correlation (xc) functional used during pseudopotential construction and planewave-based electronic structure calculations is important for an accurate and reliable description of the structure and…
The pair-coupled-cluster doubles (pCCD) method has emerged as a viable approach for quantum-chemical studies of strongly correlated systems. Despite its lower formal scaling (O(N$^4$)) compared to other versions of coupled cluster (CC)…
We present a continuation of our theoretical research into the influence of co-solvent polarizability on a differential capacitance of the electric double layer [EPL 111, 28002 (2015)]. We formulate a modified Poisson-Boltzmann theory,…
We consider the calculations of photoionization spectra and core resonances of open-shell systems using range-separated time-dependent density-functional theory. Specifically, we use the time-dependent range-separated hybrid (TDRSH) scheme,…
Ground-state properties of a two-dimensional fluid of bosons with repulsive dipole-dipole interactions are studied by means of the Euler-Lagrange hypernetted-chain approximation. We present a self-consistent semi-analytical theory of the…