Stochastic vector techniques in ground-state electronic structure
We review a suite of stochastic vector computational approaches for studying the electronic
structure of extended condensed matter systems. These techniques help reduce algorithmic …
structure of extended condensed matter systems. These techniques help reduce algorithmic …
A perspective on sustainable computational chemistry software development and integration
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 …
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 …
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 …
and classical plasmas, found in natural and man-made systems. In a laboratory setting …
Density embedding method for nanoscale molecule–metal interfaces
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 …
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
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 …
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
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 …
seek to utilize chemical locality to provide improved computational efficiency. This work …
Decomposition and embedding in the stochastic GW self-energy
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 …
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
We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted
formulation of the absolutely localized Huzinaga projection operator embedding method …
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 …
materials are often based on the tendency of electrons to localize in large atomic and …