TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …

Potential energy surfaces form a central concept in the application of electronic structure
methods to the study of molecular structures, properties, and reactivities. Recent advances …

Advances in artificial intelligence (AI) are fueling a new paradigm of discoveries in natural
sciences. Today, AI has started to advance natural sciences by improving, accelerating, and …

We study magic angle graphene in the presence of both strain and particle-hole symmetry
breaking due to nonlocal interlayer tunneling. We perform a self-consistent Hartree-Fock …

We consider the prediction of the Hamiltonian matrix, which finds use in quantum chemistry
and condensed matter physics. Efficiency and equivariance are two important, but conflicting …

The objective of this book is to introduce the reader to the Localized Orthogonal
Decomposition (LOD) method for solving partial differential equations with multiscale data …

A direct inversion iterative subspace version of the relaxed constrained algorithm is found to
be a very powerful convergence acceleration technique for the solution of the self-consistent …

Orbital optimization is crucial when using a non-Aufbau Slater determinant that involves
promotion of an electron from a (nominally) occupied molecular orbital to an unoccupied …

In the present paper, we give a survey of the recent results and outline future prospects of
the tensor-structured numerical methods in applications to multidimensional problems in …

The most difficult computational problems nowadays are those of higher dimensions. This
research monograph offers an introduction to tensor numerical methods designed for the …