Related papers: Importance profiles. Visualization of atomic basis…
The recent paper by Byrd & Lipton (2019), based on empirical observations, raises a major concern on the impact of importance weighting for the over-parameterized deep learning models. They observe that as long as the model can separate the…
Recent advances in our understanding of foundations of quantum mechanics have shown that information can be made objective through quantum states. Such objectification processes, predicted e.g. in a variety of quantum open systems, must…
We present a simple way to describe the lowest unoccupied diffuse states in carbon nanostructures in density functional theory (DFT) calculations using a minimal LCAO (linear combination of atomic orbitals) basis set. By comparing plane…
A recently developed finite element approach for fully numerical atomic structure calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019)] is extended to the description of atoms with spherically symmetric densities via…
The nuclear-electronic orbital (NEO) method is a well-established approach for treating nuclei quantum mechanically in molecular systems beyond the usual Born-Oppenheimer approximation. In this work, we present a strategy to implement the…
A novel approach for structure alignment is presented, where the key ingredients are: (1) An error function formulation of the problem simultaneously in terms of binary (Potts) assignment variables and real-valued atomic coordinates. (2)…
Atomic basis sets are widely employed within quantum mechanics based simulations of matter. We introduce a machine learning model that adapts the basis set to the local chemical environment of each atom, prior to the start of self…
Operating envelope is an important concept in industrial operations. Accurate identification for operating envelope can be extremely beneficial to stakeholders as it provides a set of operational parameters that optimizes some key…
The approximation properties of the finite element method can often be substantially improved by choosing smooth high-order basis functions. It is extremely difficult to devise such basis functions for partitions consisting of arbitrarily…
A general method is described for finding algebraic expressions for matrix elements of any one- and two-particle operator for an arbitrary number of subshells in an atomic configuration, requiring neither coefficients of fractional…
We propose a general method for constructing system-dependent basis functions for correlated quantum chemical calculations. Our construction combines features from several traditional approaches: plane waves, localized basis functions, and…
Accurate structural analysis is essential to gain physical knowledge and understanding of atomic-scale processes in materials from atomistic simulations. However, traditional analysis methods often reach their limits when applied to…
An algorithm for computing eigenvalues and eigenfunctions of the angular spheroidal wave equation, based on a known but scarcely used method, is developed. By requiring the regularity of the wave function, represented by its series…
Quantum reference frames are needed in quantum theory for much the same reasons that reference frames are in classical theories: to manifest invariance in line with fundamental relativity principles and to provide a basis for the definition…
We provide tools for sharing sensitive data when the data curator does not know in advance what questions an (untrusted) analyst might ask about the data. The analyst can specify a program that they want the curator to run on the dataset.…
A new trial wave function is proposed for nuclear physics, in which an exact solution to the long-standing center-of-mass problem is given. In the new approach, the widths of the single-nucleon Gaussian wave packets and the widths of the…
When machine learning supports decision-making in safety-critical systems, it is important to verify and understand the reasons why a particular output is produced. Although feature importance calculation approaches assist in…
Quantum simulations with ultracold atoms typically create atomic wavefunctions with structures at optical length scales, where direct imaging suffers from the diffraction limit. In analogy to advances in optical microscopy for biological…
We review some recently published methods to represent atomic neighbourhood environments, and analyse their relative merits in terms of their faithfulness and suitability for fitting potential energy surfaces. The crucial properties that…
Accurate atomic physics reference data are a crucial requirement for analysis and interpretation of observed spectra, even more so for observations with high spectral resolution. This document provides a curated list of atomic physics…