Condensed‐Phase Quantum Chemistry
Molecular quantum chemistry has seen enormous progress in the last few decades thanks
to more advanced and sophisticated numerical techniques and computing power. Following …
to more advanced and sophisticated numerical techniques and computing power. Following …
Low-Scaling Algorithms for GW and Constrained Random Phase Approximation Using Symmetry-Adapted Interpolative Separable Density Fitting
We present low-scaling algorithms for GW and constrained random phase approximation
based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that …
based on a symmetry-adapted interpolative separable density fitting (ISDF) procedure that …
Relativistic Fully Self-Consistent GW for Molecules: Total Energies and Ionization Potentials
The fully self-consistent GW (sc GW) method with an iterative solution of the Dyson equation
provides a consistent approach for describing the ground and excited states without any …
provides a consistent approach for describing the ground and excited states without any …
Machine Learning K-Means Clustering of Interpolative Separable Density Fitting Algorithm for Accurate and Efficient Cubic-Scaling Exact Exchange Plus Random …
The exact-exchange plus random-phase approximation (EXX+ RPA) method has emerged
as a crucial tool for precisely characterizing electronic structures in molecular and solid …
as a crucial tool for precisely characterizing electronic structures in molecular and solid …
Decomposing imaginary-time Feynman diagrams using separable basis functions: Anderson impurity model strong-coupling expansion
We present a deterministic algorithm for the efficient evaluation of imaginary-time diagrams
based on the recently introduced discrete Lehmann representation (DLR) of imaginary-time …
based on the recently introduced discrete Lehmann representation (DLR) of imaginary-time …
[HTML][HTML] Massively parallel implementation of gradients within the random phase approximation: Application to the polymorphs of benzene
F Stein, J Hutter - The Journal of Chemical Physics, 2024 - pubs.aip.org
The Random-Phase approximation (RPA) provides an appealing framework for semi-local
density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate …
density functional theory. In its Resolution-of-the-Identity (RI) approach, it is a very accurate …
Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections
A common approach to modeling dispersion interactions and overcoming the inaccurate
description of long-range correlation effects in electronic structure calculations is the use of …
description of long-range correlation effects in electronic structure calculations is the use of …
Static Subspace Approximation for Random Phase Approximation Correlation Energies: Implementation and Performance
Develo** theoretical understanding of complex reactions and processes at interfaces
requires using methods that go beyond semilocal density functional theory to accurately …
requires using methods that go beyond semilocal density functional theory to accurately …
Dual-Grid and Mixed-Precision Methods for Accelerating Plane-Wave Hybrid Functional Electronic Structure Calculations
Hybrid functionals that incorporate exact Hartree–Fock exchange (HFX) into density
functional theory (DFT) are crucial for accurately predicting the electronic structures of …
functional theory (DFT) are crucial for accurately predicting the electronic structures of …
Tensor hypercontraction for self-consistent vertex corrected GW with static and dynamic screening; applications to molecules and solids with superexchange
For molecules and solids, we developed efficient MPI-parallel algorithms for evaluating the
second-order exchange term with bare, statically screened, and dynamically screened …
second-order exchange term with bare, statically screened, and dynamically screened …