The concept of multiscale modelling has emerged over the last few decades to describe
procedures that seek to simulate continuum-scale behaviour using information gleaned from …

Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

Abstract Sparse Identification of Nonlinear Dynamics (SINDy) is a method of system
discovery that has been shown to successfully recover governing dynamical systems from …

Variational quantum algorithms are currently the most promising class of algorithms for
deployment on near-term quantum computers. In contrast to classical algorithms, there are …

We develop computationally affordable and encoding independent gradient evaluation
procedures for unitary coupled-cluster type operators, applicable on quantum computers …

First-quantized, grid-based methods for chemistry modeling are a natural and elegant fit for
quantum computers. However, it is infeasible to use today's quantum prototypes to explore …

After decades of waiting, computational chemistry for the masses is finally here. Our brief
review on free and open source software (FOSS) packages points out the existence of …

The BigDFT project was started in 2005 with the aim of testing the advantages of using a
Daubechies wavelet basis set for Kohn–Sham (KS) density functional theory (DFT) with …

Using multiwavelets, we have obtained total energies and corresponding atomization
energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 …

We present a basis-set-free approach to the variational quantum eigensolver using an
adaptive representation of the spatial part of molecular wave functions. Our approach …