Related papers: Range-separated density-functional theory with ran…
The covariant density functional theory with the point-coupling interaction PC-PK1 is compared with new and accurate experimental masses in the element range from 50 to 91. The experimental data are from a mass measurement performed with…
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…
The focus of the present work is the application of the random phase approximation (RPA), derived for inhomogeneous fluids [Frydel and Ma, Phys. Rev. E 93, 062112 (2016)], to penetrable-spheres. As penetrable-spheres transform into…
Range separated hybrid density functionals are very successful in describing a wide range of molecular and solid state properties accurately. Range separated hybrid functionals are designed from spherically averaged or system averaged…
The reconstruction of the neutrino energy is crucial in oscillation experiments that use interactions with nuclei to detect the neutrino. The common reconstruction procedure is based on the kinematics of the final-state lepton. The…
We use a fully self-consistent Hartree$-$Fock (HF) based continuum random phase approximation (CRPA) to calculate strength functions $S(E)$ and transition densities $\rho_t(r)$ for isoscalar giant resonances with multipolarities $L = 0$, 1…
The longitudinal and transverse nuclear responses to inclusive electron scattering reactions are analyzed within the Random Phase Approximation (RPA) framework. Several residual interactions are considered and it is shown that the exchange…
Density-functional tight binding (DFTB) has become a popular form of approximate density-functional theory (DFT) based upon a minimal valence basis set and neglect of all but two center integrals. We report the results of our tests of a…
Recent work has shown that a fully many-body treatment of noncovalent interactions, such as that given by the method of many-body dispersion (MBD), is vital to accurately modeling the structure and energetics of many molecular systems with…
The matrix equations of the relativistic random-phase approximation (RRPA) are derived for an effective Lagrangian characterized by density-dependent meson-nucleon vertex functions. The explicit density dependence of the meson-nucleon…
We use the random phase approximation (RPA) method with the singles correlation energy contributions to calculate lattice energies of ten molecular solids. While RPA gives too weak binding, underestimating the reference data by $13.7$\% on…
The "ACFD-RPA" correlation energy functional has been widely applied to a variety of systems to successfully predict energy differences, and less successfully predict absolute correlation energies. Here we present a parameter-free…
We assess the performance of a recently proposed renormalized adiabatic local density approximation (rALDA) for \textit{ab initio} calculations of electronic correlation energies in solids and molecules. The method is an extension of the…
It is well known that within self-consistent Random Phase Approximation (RPA) on top of Hartree-Fock (HF), the translational symmetry should be restored. Due to approximations at the level of the practical implementation, this restoration…
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…
We present a fast and transparent multi-variate event classification technique, called PDE-RS, which is based on sampling the signal and background densities in a multi-dimensional phase space using range-searching. The employed algorithm…
The predictive accuracy of popular extensions to density-functional theory (DFT) such as DFT+U and DFT plus dynamical mean-field theory (DFT+DMFT) hinges on using realistic values for the screened Coulomb interaction U. Here, we present a…
A recently proposed "DFT+dispersion" treatment (Rajchel et al., Phys. Rev. Lett., 2010, 104, 163001) is described in detail and illustrated by more examples. The formalism derives the dispersion-free density functional theory (DFT)…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…