Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

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 …

Randomized numerical linear algebra-RandNLA, for short-concerns the use of
randomization as a resource to develop improved algorithms for large-scale linear algebra …

Randomized algorithms for very large matrix problems have received a great deal of
attention in recent years. Much of this work was motivated by problems in large-scale data …

This is a revised edition of a book which appeared close to two decades ago. Someone
scrutinizing how the field has evolved in these two decades will make two interesting …

Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …

Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …

This book provides an introduction to some modern computational techniques for
optimization problems governed by partial differential equations (PDEs). The optimization …

Anderson (m) is a method for acceleration of fixed point iteration which stores m+ 1 prior
evaluations of the fixed point map and computes the new iteration as a linear combination of …

This article attempts to critically review a rather extended field of ab initio calculations of
mechanical properties of materials. After a brief description of the density functional theory …