Related papers: Insight on Gaussian basis set truncation errors in…
Among the O(alpha_s tan beta) contributions to the Wilson coefficients C_7 and C_8, relevant for the decay bar{B} -> X_s gamma, those induced by two-loop diagrams with charged-Higgs-boson exchange and squark-gluino corrections are…
We investigate the basis-set convergence of electronic correlation energies calculated using coupled cluster theory and a recently proposed finite basis-set correction technique. The correction is applied to atomic and molecular systems and…
Wichmann-Kroll corrections are calculated in both hydrogen-like electronic ions and muonic systems ($Z = \{36$--$92\}$) using two independent methods. The Gaussian finite basis set approach, enhanced with dual basis construction, analytical…
The search for MSSM Higgs bosons will be an important goal at the LHC. We analyze the search reach of the CMS experiment for the heavy neutral MSSM Higgs bosons with an integrated luminosity of 30 or 60 fb^-1. This is done by combining the…
A benchmark ab initio and density functional (DFT) study has been carried out on the electron affinities of the first- and second-row atoms. The ab initio study involves basis sets of $spdfgh$ and $spdfghi$ quality, extrapolations to the…
The low-energy nuclear structure and two-neutrino double-$\beta$ ($2\nu\beta\beta$) decay are studied within the interacting boson model (IBM) that is based on the nuclear energy density functional (EDF). The IBM Hamiltonian describing the…
This review presents a concise, yet comprehensive discussion on the evolution of theoretical methods employed to determine the ground and excited states of molecules in weak and strong magnetic fields. The weak-field cases have been studied…
In a previous contribution (Mol. Phys. {\bf 103}, xxxx, 2005), we established the suitability of density functional theory (DFT) for the calculation of molecular anharmonic force fields. In the present work, we have assessed a wide variety…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
A challenge in modeling time-dependent strong-field processes such as high-harmonic generation for many-body systems, is how to effectively represent the electronic continuum. We apply Rothe's method to the time-dependent Hartree-Fock…
Unitary coupled cluster (UCC) theory offers a promising Hermitian alternative to conventional coupled cluster (CC) theory, but its practical implementation is hindered by the non-truncating nature of the Baker-Campbell-Hausdorff (BCH)…
Quantum computing (QC) emulators, which simulate quantum algorithms on classical hardware, are indispensable platforms for testing quantum algorithms before scalable quantum computers become widely available. A critical challenge in QC…
Relativistic quintuple-zeta basis sets for the p elements are presented. The basis sets for the occupied spinors were optimized at the Dirac-Coulomb self-consistent field (SCF) level on the ground configurations. Valence and core…
Systems of interacting charges and fields are ubiquitous in physics. Recently, it has been shown that Hamiltonians derived using different gauges can yield different physical results when matter degrees of freedom are truncated to a few…
Mean field approach, although a generally reliable tool that captures major short range correlations, often fails in symmetric low dimensional strongly correlated electronic systems like those described by the Hubbard model. In these…
The extensive search for deviations from Gaussianity in cosmic microwave background radiation (CMB) data is very important due to the information about the very early moments of the universe encoded there. Recent analyses from Planck CMB…
Gravitational lensing of the Cosmic Microwave Background (CMB) encodes cosmological information in the observed anisotropies of temperature and polarization. Accurate extraction of this additional information requires precise modeling of…
Using the finite simulation-cell homogeneous electron gas (HEG) as a model, we investigate the convergence of the correlation energy to the complete basis set (CBS) limit in methods utilising plane-wave wavefunction expansions. Simple…
We present a new kind of basis function for discretizing the Schr\"odinger equation in electronic structure calculations, called a gausslet, which has wavelet-like features but is composed of a sum of Gaussians. Gausslets are placed on a…
We present a comprehensive ab initio study of the influence of band structure corrections, particularly the electron effective mass, on the phonon-limited electron drift and Hall mobilities of GaAs. Our approach is based on the DFT+$U$…