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In the recent years there has been an enormous development in the evaluation of higher order quantum corrections. An essential ingredient in the practical calculations is provided by vacuum diagrams, i.e. integrals without external momenta.…
We report on the use of the adaptively compressed exchange (ACE) operator to accelerate many-body perturbation theory (MBPT) calculations, including G$_0$W$_0$ and the Bethe Salpeter equation (BSE), for hybrid density functional theory…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
In the context of product-line engineering and feature models, atomic sets are sets of features that must always be selected together in order for a configuration to be valid. For many analyses and applications, these features may be…
orbitize! is an open-source, object-oriented software package for fitting the orbits of directly-imaged objects. It packages the Orbits for the Impatient (OFTI) algorithm and a parallel-tempered Markov Chain Monte Carlo (MCMC) algorithm…
The atomic-level structure of bulk metallic glasses is a key determinant of their properties. An accurate representation of amorphous systems in computational studies has traditionally required large supercells that are unfortunately…
We propose simple analytic, non-orthogonal but selectively orthogonalizable, generalized Laguerre type atomic orbitals, providing clear physical interpretation and near equivalent accuracy with numerical multi-configuration self-consistent…
Calculating bounds of properties of many-body quantum systems is of paramount importance, since they guide our understanding of emergent quantum phenomena and complement the insights obtained from estimation methods. Recent semidefinite…
The article presents an introductory review of quantum algorithms for non-relativisitc as well as relativistic four component molecular energy calculations developed in past few years.
Ordinary differential equation models facilitate the understanding of cellular signal transduction and other biological processes. However, for large and comprehensive models, the computational cost of simulating or calibrating can be…
ScaleLat (Scale Lattice) is a computer program written in C for performing the atomic structure analysis of multi-phase system or high entropy alloys (HEAs). The program implements an atomic cluster extraction algorithm to obtain all…
Model calculations of nuclear properties are peformed using quantum computing algorithms on simulated and real quantum computers. The models are a realistic calculation of deuteron binding based on effective field theory, and a simplified…
General method is suggested to find non-relativistic and relativistic matrix elements of one- and two-electron operators for any number of open shells in atom, requiring neither coefficients of fractional parentage nor unit tensors. It is…
An early-stage version of simulation package ' ELSES' (Extra-Large-Scale Electronic-Structure calculation) is developed for electronic structure and dynamics of large systems, particularly, nm-scale or 10nm-scale systems (www.elses.jp).…
The efficient computation of observables beyond the total energy is a key challenge and opportunity for fault-tolerant quantum computing approaches in quantum chemistry. Here we consider the symmetry-adapted perturbation theory (SAPT)…
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…
QuantumATK is an integrated set of atomic-scale modelling tools developed since 2003 by professional software engineers in collaboration with academic researchers. While different aspects and individual modules of the platform have been…
ARC 3.0 is a modular, object-oriented Python library combining data and algorithms to enable the calculation of a range of properties of alkali and divalent atoms. Building on the initial version of the ARC library [N. \v{S}ibali\'c et al,…
We present a new use of Answer Set Programming (ASP) to discover the molecular structure of chemical samples based on the relative abundance of elements and structural fragments, as measured in mass spectrometry. To constrain the…
Excitation energies, oscillator strengths, and transition rates are calculated for (5d2+5d6s+6s2)--(5d6p+5d5f+6s6p) electric dipole transitions in Yb-like ions with nuclear charges Z ranging from 72 to 100. Relativistic many-body…