In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …

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 …

The past years since the publication of our review on subsystem density‐functional theory
(sDFT)(WIREs Comput Mol Sci. 2014, 4: 325–362) have witnessed a rapid development and …

Conspectus Microkinetic modeling based on density functional theory (DFT) derived
energetics is important for addressing fundamental questions in catalysis. The quantitative …

We present a level shift projection operator-based embedding method for systems with
periodic boundary conditions—where the “active” subsystem can be described using either …

Diamond is a solid-state platform used to develop quantum technologies, but it has been a
long-standing problem that the current understanding of quantum states of nitrogen vacancy …

Fragment embedding is one way to circumvent the high computational scaling of accurate
electron correlation methods. The challenge of applying fragment embedding to molecular …

We present a novel energy-based localization procedure able to localize molecular orbitals
into predefined spatial regions. The method is defined in a multiscale framework based on …

First-principles calculations play a key role in understanding the interactions of molecules
with transition-metal surfaces and the energy profiles for catalytic reactions. However, many …

The stochastic density functional theory (DFT)[R. Baer et al., Phys. Rev. Lett. 111, 106402
(2013)] is a valuable linear-scaling approach to Kohn-Sham DFT that does not rely on the …