Related papers: Insight on Gaussian basis set truncation errors in…
The lowest bound states of the hydrogen negative ion and negative donor systems in a homogeneous magnetic field are investigated theoretically via a full configuration interaction approach with an anisotropic Gaussian basis set. The broad…
We calculate the energy-dependent cross section of the $np\leftrightarrow d\gamma$ process in chiral effective field theory and apply state-of-the-art tools for quantification of theory uncertainty. We focus on the low-energy regime, where…
We introduce an iterative importance truncation scheme which aims at reducing the dimension of the model space of configuration interaction approaches by an a priori selection of the physically most relevant basis states. Using an…
We report the relativistic coupled cluster study of the hyperfine structure and effect of the nuclear magnetization distribution (Bohr-Weisskopf effect) in the $6P_{1/2}$, $6P_{3/2}$ and $7S_{1/2}$ states of several Tl isotopes. It is shown…
We investigate the electronic structure of the helium atom in a magnetic field b etween B=0 and B=100a.u. The atom is treated as a nonrelativistic system with two interactin g electrons and a fixed nucleus. Scaling laws are provided…
We present a new adaptive method for electronic structure calculations based on novel fast algorithms for reduction of multivariate mixtures. In our calculations, spatial orbitals are maintained as Gaussian mixtures whose terms are selected…
A basis set of generalized nonspherical Gaussian functions (GGTOs) is presented and discussed. As a first example we report on Born-Oppenheimer energies of the hydrogen molecule. Although accurate results have been obtained, we conclude…
We investigate the use of optimized correlation consistent gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the…
We have developed a new basis set family, denoted aug-cc-pVnZ-F12 (or aVnZ-F12 for short), for explicitly correlated calculations. The sets included in this family were constructed by supplementing the corresponding cc-pVnZ-F12 sets with…
We propose an efficient basis expansion for electron orbitals to describe real-time electron dynamics in crystalline solids. Although a conventional grid representation in the three-dimensional Cartesian coordinates works robustly, it…
We investigate the radiative decay of the cosmic neutrino background, and its impact on the spectrum of the cosmic microwave background (CMB) that is known to be a nearly perfect black body. We derive exact formulae for the decay of a…
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem. Theory Comput. 15, 1593 (2019)]. Here, we study the…
We use global magnetohydrodynamic simulations to study the influence of net vertical magnetic fields on the structure of geometrically thin ($H/r \approx 0.05$) accretion disks in the Newtonian limit. We consider initial mid-plane gas to…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
A simple scheme is described for introducing the correct cusps at nuclei into orbitals obtained from Gaussian basis set electronic structure calculations. The scheme is tested with all-electron variational quantum Monte Carlo (VMC) and…
In this paper we consider the evaluation of the Araki-Sucher correction for arbitrary many-electron atomic and molecular systems. This contribution appears in the leading order quantum electrodynamics corrections to the energy of a bound…
A recent paper compares density functional theory results for atomization energies and dipole moments using a multi-wavelet based method with traditional Gaussian basis set results, and concludes that Gaussian basis sets are problematic for…
We present a simple linear model to estimate the basis set incompleteness errors (BSIE) of (vertex-corrected) $GW$ QP energies based on the kinetic energy of the corresponding orbital only. We parametrise the model for $G_0W_0$,…
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database. To this end, we present two new Slater Type orbital (STO)…
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe changes in…