Stochastic vector techniques in ground-state electronic structure

R Baer, D Neuhauser, E Rabani - Annual Review of Physical …, 2022 - annualreviews.org
We review a suite of stochastic vector computational approaches for studying the electronic
structure of extended condensed matter systems. These techniques help reduce algorithmic …

A perspective on sustainable computational chemistry software development and integration

R Di Felice, ML Mayes, RM Richard… - Journal of chemical …, 2023 - ACS Publications
The power of quantum chemistry to predict the ground and excited state properties of
complex chemical systems has driven the development of computational quantum chemistry …

Fast and universal Kohn-Sham density functional theory algorithm for warm dense matter to hot dense plasma

AJ White, LA Collins - Physical review letters, 2020 - APS
Understanding many processes, eg, fusion experiments, planetary interiors, and dwarf stars,
depends strongly on microscopic physics modeling of warm dense matter and hot dense …

Mixed stochastic-deterministic time-dependent density functional theory: application to stop** power of warm dense carbon

AJ White, LA Collins, K Nichols… - Journal of Physics …, 2022 - iopscience.iop.org
Warm dense matter (WDM) describes an intermediate phase, between condensed matter
and classical plasmas, found in natural and man-made systems. In a laboratory setting …

Density embedding method for nanoscale molecule–metal interfaces

X Shao, W Mi, M Pavanello - The Journal of Physical Chemistry …, 2022 - ACS Publications
In this work, we extend the applicability of standard Kohn–Sham DFT (KS-DFT) to model
realistically sized molecule–metal interfaces where the metal slabs venture into the tens of …

Plane-wave-based stochastic-deterministic density functional theory for extended systems

Q Liu, M Chen - Physical Review B, 2022 - APS
Traditional finite-temperature Kohn-Sham density functional theory (KSDFT) based on the
diagonalization (DG) method has an unfavorable scaling with respect to the electron number …

Projector-based quantum embedding for molecular systems: An investigation of three partitioning approaches

JM Waldrop, TL Windus, N Govind - The Journal of Physical …, 2021 - ACS Publications
Projector-based embedding is a relatively recent addition to the collection of methods that
seek to utilize chemical locality to provide improved computational efficiency. This work …

Decomposition and embedding in the stochastic GW self-energy

M Romanova, V Vlček - The Journal of Chemical Physics, 2020 - pubs.aip.org
We present two new developments for computing excited state energies within the GW
approximation. First, calculations of the Green's function and the screened Coulomb …

[HTML][HTML] Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

DS Graham, X Wen, DV Chulhai… - The Journal of Chemical …, 2022 - pubs.aip.org
We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted
formulation of the absolutely localized Huzinaga projection operator embedding method …

Linear weak scalability of density functional theory calculations without imposing electron localization

MD Fabian, B Shpiro, R Baer - Journal of Chemical Theory and …, 2022 - ACS Publications
Linear scaling density functional theory (DFT) approaches to the electronic structure of
materials are often based on the tendency of electrons to localize in large atomic and …