Related papers: Correcting basis set incompleteness in wave functi…
This work provides a self-consistent extension of the recently proposed density-based basis-set correction method for wave-function electronic-structure calculations [J. Chem. Phys. 149, 194301 (2018)]. In contrast to the previously used…
The electron neutrino mass has been measured in several tritium beta decay experiments. These experiments are sensitive to a small neutrino mass because the energy release of the decay is small. But the very smallness of the energy release…
The leading relativistic and QED corrections to the ground state energy of the three-body system (epe) are calculated numerically using a Hylleraas correlated basis set. The accuracy of the nonrelativistic variational ground state wave…
In solid-state physics, energies of molecular systems are usually computed with a plane-wave discretization of Kohn-Sham equations. A priori estimates of plane-wave convergence for periodic Kohn-Sham calculations with pseudopotentials have…
A range-separation of the Coulomb hole into two components, one of them being predominant at long interelectronic separations (hcI ) and the other at short distances (hcII ), is exhaustively analyzed throughout various examples that put…
In calculating the energy corrections to the hydrogen levels we can identify two different types of modifications of the Coulomb potential $V_{C}$, with one of them being the standard quantum electrodynamics corrections, $\delta V$,…
The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although…
The present contribution reports the first systematic finite-nucleus calculations performed using the Energy Density Functional method and a non-empirical pairing functional derived from low-momentum interactions. As a first step, the…
Efficient computation of molecular energies is an exciting application of quantum computing for quantum chemistry, but current noisy intermediate-scale quantum (NISQ) devices can only execute shallow circuits, limiting existing variational…
Molecule-optimized basis sets, based on approximate natural orbitals, are developed for accelerating the convergence of quantum calculations with strongly correlated (multi-referenced) electrons. We use a low-cost approximate solution of…
We calculate cross sections of high energy electron inclusive scattering off nuclear matter in a new and consistent formulation based on the Green's function method with the Glauber approximation, which is an extension of our previous work…
We consider electron-electron interaction effects in quantum point contacts on the first quantization plateau, taking into account all scattering processes. We compute the low-temperature linear and nonlinear conductance, shot noise, and…
We present an embedding approach to treat local electron correlation effects in periodic environments. In a single, consistent framework, our plane-wave based scheme embeds a local high-level correlation calculation (here Coupled Cluster…
This paper presents an approach for obtaining accurate interaction energies at the DFT level for systems where dispersion interactions are important. This approach combines Becke and Johnson's [J. Chem. Phys. 127, 154108 (2007)] method for…
A systematic method for determining correlated wavefunctions of extended systems in the ground and excited states is presented. It allows to fully exploit the power of quantum-chemical programs designed for correlation calculations of…
We introduce a short-range correlation density functional defined with respect to a multi-determinantal reference which is meant to be used in a multi-determinantal extension of the Kohn-Sham scheme of density functional theory based on a…
A comprehensive theoretical approach to describe the electron-ion radiative recombination in the presence of intense, short laser pulses, which accounts for nondipole corrections is presented. It is based on the relativistic Coulomb-Volkov…
New ways to treat electron correlation in electronic structure problems are discussed in the context of many-electron theory. The present work focuses primarily on static correlation. In related work, a method for including dynamical…
We investigate the adiabatic approximation to the exact-exchange kernel for calculating correlation energies within the adiabatic-connection fluctuation-dissipation framework of time-dependent density functional theory. A numerical study is…
The quantum mechanical motion of the atomic nuclei is considered over a single- or a multi-dimensional subspace of electronic states which is separated by a gap from the rest of the electronic spectrum over the relevant range of nuclear…