Low-rank approximations have long been considered an efficient way to accelerate
electronic structure calculations associated with the evaluation of electron repulsion …

We review a suite of stochastic vector computational approaches for studying the electronic
structure of extended condensed matter systems. These techniques help reduce algorithmic …

We develop an efficient approach to evaluate range-separated exact exchange for grid-or
plane-wave-based representations within the generalized Kohn–Sham–density functional …

Accurate description of nonadiabatic dynamics of molecules at metal surfaces involving
electron transfer has been a long-standing challenge for theory. Here, we tackle this …

We present a real-time second-order Green's function (GF) method for computing excited
states in molecules and nanostructures, with a computational scaling of O (N e3), where N e …

In recent years there has been a rapid growth in the development and application of new
stochastic methods in electronic structure. These methods are quite diverse, from many …

We apply a stochastic resolution of identity approximation (sRI) to the CC2 method for the
excitation energy calculations. A set of stochastic orbitals are employed to decouple the …

Stochastic orbital techniques offer reduced computational scaling and memory requirements
to describe ground and excited states at the cost of introducing controlled statistical errors …

An implementation of stochastic resolution of identity to the CC2 (sRI-CC2) ground state
energy followed by triplet excitation energy calculations is presented. A set of stochastic …

We develop a time-dependent second-order Green's function theory (GF2) for calculating
neutral excited states in molecules. The equation of motion for the lesser Green's function …