Related papers: Electronic structure interpolation via atomic orbi…
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)…
Coulomb integrals, i.e., matrix elements of bare or screened Coulomb interaction between one-electron orbitals, are fundamental objects in many approaches developed to tackle the challenging problem of calculating the electronic structure…
It is shown that tunnelling splittings in ergodic double wells and resonant widths in ergodic metastable wells can be approximated as easily-calculated matrix elements involving the wavefunction in the neighbourhood of a certain real orbit.…
The lack of reliable atomic data can be a severe limitation in astrophysical modelling, in particular of events such as kilonovae that require information on all neutron-capture elements across a wide range of ionization stages. Notably,…
A one-electron Schroedinger equation based on special one-electron potentials for atoms is shown to exist that produces orbitals for an arbitrary molecule that are sufficiently accurate to be used without modification to construct single-…
We calculate the electronic and atomic structure of (MnO)n (n=1-4) using the HF exchange, VWN, PBE and B3LYP exchange-correlation functionals. We also perform diffusion Monte Carlo calculation to evaluate more accurate energies. We ompare…
Density functional theory with plane-wave basis sets is widely employed in computational materials science, including applications to isolated molecular systems. However, the inadequate description of electron correlation remains a…
The recently developed selected columns of the density matrix (SCDM) method [J. Chem. Theory Comput. 11, 1463, 2015] is a simple, robust, efficient and highly parallelizable method for constructing localized orbitals from a set of…
Calculations on atomistic scale are necessary for understanding of physical phenomena occurring during advanced processing of liquids, slurries, and nano-ceramics composite materials. This paper describes some new ideas for using the…
A ring structure fabricated from GaAs is used to achieve interference of the net spin polarization of conduction band electrons. Optically polarized spins are split into two packets by passing through two arms of the ring in the diffusive…
A detailed Linear Combination of Atomic Orbitals (LCAO) tight-binding model is developed for the layered High-Temperature Superconductor cuprates. The band structure of these materials is described using a sigma-band Hamiltonian employing…
Radio-frequency pulses are widespread for the control of quantum bits and the execution of operations in quantum computers. The ability to tune key pulse parameters such as time-dependent amplitude, phase, and frequency is essential to…
Polarized atomic ensembles play a crucial role in precision measurements. We demonstrate a novel method of creating atomic polarization in an alkali vapor in a continuous-wave regime. The method relies on a combination of optical pumping by…
The electronic properties of the twisted InSe bilayer are studied by large-scale density functional theory. Spectral Function Unfolding reveals that the electronic structure of the twisted system can be described in terms of a combination…
Computationally expensive Radiative Transfer Models (RTMs) are widely used} to realistically reproduce the light interaction with the Earth surface and atmosphere. Because these models take long processing time, the common practice is to…
The flat band system is an ideal quantum platform to investigate the kaleidoscope created by the electron-electron correlation effects. The central ingredient of realizing a flat band is to find its compact localized states. In this work,…
Atomic effective one-electron potentials in a compact analytic form in terms of a few Gaussian charge distributions are developed, for Hydrogen through Nobelium, for starting molecular electronic structure calculations by a simple…
A promising approach for scaling-up trapped-ion quantum computer platforms is by storing multiple trapped-ion qubit sets ('ion crystals') in segmented microchip traps and to interconnect these via physical movement of the ions…
Local electronic-structure methods in quantum chemistry operate on the ability to compress electron correlations more efficiently in a basis of spatially localized molecular orbitals than in a parent set of canonical orbitals. However, many…
We introduce natural atomic orbitals as the local projector to define the correlated subspace for DFT + DMFT (density functional theory plus dynamical mean-field theory) calculation. The natural atomic orbitals are found to be stably…