Related papers: Atomic effective potentials for starting molecular…
Gausslets are one of the few examples of basis sets for electronic structure which allow for two-index/diagonal electron-electron interaction terms. A weakness of gausslets is that, because of their 1D origin, they have been tied to…
Nonlocal coordinate space optical potentials for the scattering of 65 MeV protons from nuclei ranging in mass from 6Li to 238U have been defined by folding a complex, medium dependent effective interaction with the density matrix elements…
Parameterized orbitals expressed in Slater-type basis obtained within the optimized effective potential framework as well as the parameterization of the potential are reported for the ground state of the atoms He through Xe. The total,…
The electron density of a molecule or material has recently received major attention as a target quantity of machine-learning models. A natural choice to construct a model that yields transferable and linear-scaling predictions is to…
The chemical potential of the electron gas on a one-dimensional lattice is determined within the discrete Hubbard model. The result will have applications in studies of transport properties of quasi one-dimensional organic conductors such…
In this work we investigate methods to improve the efficiency and scalability of quantum algorithms for quantum chemistry applications. We propose a transformation of the electronic structure Hamiltonian in the second quantization framework…
An effective quantum number determining with high accuracy the levels ordering in arbitrary centrally symmetric potentials for any space dimensionality is introduced and calculated by means of certain universal methods based on the known…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…
We perform a first-principle calculation of optical potentials for nucleon elastic scattering off medium-mass isotopes. Fully based on a saturating chiral Hamiltonian, the optical potentials are derived by folding nuclear density…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
Electronic structure calculation of atoms and molecules, in the past few decades has largely been dominated by density functional methods. This is primarily due to the fact that this can account for electron correlation effects in a…
The effect of the exchange-correlation potential in ab initio electron transport calculations is investigated by constructing optimized effective potentials (OEP) using different energy functionals or the electron density from second-order…
Exploring the use of individual molecules as active components in electronic devices has been at the forefront of nanoelectronics research in recent years. Compared to semiconductor microelectronics, modeling transport in single-molecule…
It was recently shown that the exact factorization of the electron-nuclear wavefunction allows the construction of a Schr\"odinger equation for the electronic system, in which the potential contains exactly the effect of coupling to the…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
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…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
Quantum chemistry has been viewed as one of the potential early applications of quantum computing. Two techniques have been proposed for electronic structure calculations: (i) the variational quantum eigensolver and (ii) the…
We calculate the one-electron spectral function of the attractive-U Hubbard model in two dimensions. We work in the intermediate coupling and low density regime and evaluate analytically the self-energy. The results are obtained in a…
Methods for calculating lower bounds to the exact energy using the variance of the upper bound energy are discussed and explored. All the matrix elements of the Hamiltonian squared are collected and considered, and those for which no known…