The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …

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 …

Community efforts in the computational molecular sciences (CMS) are evolving toward
modular, open, and interoperable interfaces that work with existing community codes to …

MADNESS (multiresolution adaptive numerical environment for scientific simulation) is a
high-level software environment for solving integral and differential equations in many …

We resume the recent successes of the grid-based tensor numerical methods and discuss
their prospects in real-space electronic structure calculations. These methods, based on the …

We present a brief survey on the modern tensor numerical methods for multidimensional
stationary and time-dependent partial differential equations (PDEs). The guiding principle of …

Multiwavelets are emerging as an attractive alternative to traditional basis sets such as
Gaussian-type orbitals and plane waves. One of their distinctive properties is the ability to …

Benchmarking molecular properties with Gaussian-type orbital (GTO) basis sets can be
challenging, because one has to assume that the computed property is at the complete …

The density functional theory (DFT) in electronic structure calculations can be formulated as
either a nonlinear eigenvalue or a direct minimization problem. The most widely used …

A recently developed finite-element approach for fully numerical atomic structure
calculations [S. Lehtola, Int. J. Quantum Chem. 119, e25945 (2019) 10.1002/qua. 25945] is …