Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …

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

Psi4NumPy demonstrates the use of efficient computational kernels from the open-source
Psi4 program through the popular NumPy library for linear algebra in Python to facilitate the …

The description of carrier dynamics in spatially confined semiconductor nanocrystals (NCs),
which have enhanced electron–hole and exciton–phonon interactions, is a great challenge …

The regularized and restored semi-local meta-generalized gradient approximation (meta-
GGA) exchange–correlation functional r 2 SCAN [Furness et al., J. Phys. Chem. Lett. 11 …

We introduce the concept of sparse stochastic compression, an efficient stochastic sampling
of any general function. The technique uses sparse stochastic orbitals (SSOs), short vectors …

Simulations in the warm dense matter regime using finite temperature Kohn-Sham density
functional theory (FT-KS-DFT), while frequently used, are computationally expensive due to …

Having already achieved near-unity quantum yields, with promising properties for light-
emitting diode, lasing, and charge separation applications, colloidal core/shell quantum dots …

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