Related papers: AMBiT: A program for high-precision relativistic a…
We propose a scheme to construct predictive models for Hamiltonian matrices in atomic orbital representation from ab initio data as a function of atomic and bond environments. The scheme goes beyond conventional tight binding descriptions…
In spite of missing dynamical correlations, the projected generator coordinate method (PGCM) was recently shown to be a suitable method to tackle the low-lying spectroscopy of complex nuclei. Still, describing absolute binding energies and…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
A system of interacting atoms is represented as an union of two subsystems, one of which is the system of atoms, and the other is an auxiliary scalar covariant field, which is equivalent to a given static interatomic potential of general…
We present a new open source software for the integration of the radial Dirac equation developed specifically with muonic atoms in mind. The software, called mudirac, is written in C++ and can be used to predict frequencies and…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
The Atom portal, udel.edu/atom, provides the scientific community with easily accessible high-quality data about properties of atoms and ions, such as energies, transition matrix elements, transition rates, radiative lifetimes, branching…
The computational prediction of atomistic structure is a long-standing problem in physics, chemistry, materials, and biology. Within conventional force-field or {\em ab initio} calculations, structure is determined through energy…
Ab initio computations of atomic nuclei, based on Hamiltonians from effective field theories of quantum chromodynamics, are now routinely used to predict and describe properties of medium heavy nuclei, and even the heavy nucleus $^{208}$Pb…
Advances in high-throughput simulation (HTS) software enabled computational databases and big data to become common resources in materials science. However, while computational power is increasingly larger, software packages orchestrating…
We show that the {\it ab initio} calculations of nuclear thermodynamics can be performed efficiently using lattice effective field theory. The simulations use a new approach called the pinhole trace algorithm to calculate thermodynamic…
We have performed large-scale configuration interaction (CI) calculations using CIV3for the lowest (in energy) 155 fine-structure levels of aluminum-like germanium ion. We have calculated the energy levels, lifetimes, oscillator strengths,…
Quantum computing is increasingly offering concrete solutions toward the simulation of nuclear structure, with the potential to overcome the exponential scaling that limits classical diagonalization methods in large spaces. A particularly…
The $GW$ approach of many-body perturbation theory (MBPT) has become a common tool for calculating the electronic structure of materials. However, with increasing number of published results, discrepancies between the values obtained by…
Relativistic dynamics of a charged particle in time-dependent electromagnetic fields has theoretical significance and a wide range of applications. It is often multi-scale and requires accurate long-term numerical simulations using…
Near linear scaling fragment based quantum chemical calculations are becoming increasingly popular for treating large systems with high accuracy and is an active field of research. However, it remains difficult to set up these calculations…
We present a symmetry-adapted perturbation theory (SAPT) for the interaction of two high-spin open-shell molecules (described by their restricted open-shell Hartree-Fock determinants) resulting in low-spin states of the complex. The…
In this work, we present a software package in Python for high-throughput first-principles calculations of thermodynamic properties at finite temperatures, which we refer to as DFTTK (Density Functional Theory Tool Kit). DFTTK is based on…
In this work we demonstrate that the heat bath configuration interaction (HCI) and its semistochastic extension can be used to treat relativistic effects and electron correlation on an equal footing in large active spaces to calculate the…
The emergence of data-driven computational materials science offers unprecedented opportunities to explore complex material landscapes, complementing experimental research with the discovery of novel compounds. To enable these developments,…