Combining low-cost electronic structure theory and low-cost parallel computing architecture

2024/01/01 by Pit Steinbach, Christoph Bannwarth · 1 voice
Computer Science · #Parallel Computing and Optimization Techniques #Quantum Computing Algorithms and Architecture #Advanced Data Storage Technologies

paper · pdf · doi:10.1039/d3cp06086a

openalex publication_date 2024/01/01 · openalex created_date 2024/05/21 · openalex updated_date 2026/07/03

Abstract

< 3 can be computed, which generally restricts the achievable accuracy in terms of the one-particle basis set. Particularly, the implementation of the ωB97X-3c method now enables higher accuracy with this setting which, in turn, provides the most efficient implementation accessible with consumer-grade hardware. We furthermore show that the implemented 3c methods can be combined with the hh-TDA formalism. This gives new and efficient low-cost multi-configurational excited states methods, which are benchmarked for the description of lowest vertical excitation energies in this work. All in all, the combination of these efficient electronic structure theory methods with affordable highly parallelized computing hardware provides an optimal computational and monetary cost to accuracy ratio.

Citations

• Generalized Gradient Approximation Made Simple
• Graphical Processing Units for Quantum Chemistry
• Quantum Chemistry on Graphical Processing Units. 2. Direct Self-Consistent-Field Implementation
• Ab initio energy-adjusted pseudopotentials for elements of groups 13–17
• Quantum Chemistry on Graphical Processing Units. 3. Analytical Energy Gradients, Geometry Optimization, and First Principles Molecular Dynamics
• A consistent and accurateab initioparametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
• Effect of the damping function in dispersion corrected density functional theory
• Quantum Chemistry on Graphical Processing Units. 1. Strategies for Two-Electron Integral Evaluation
• A generally applicable atomic-charge dependent London dispersion correction
• Automated exploration of the low-energy chemical space with fast quantum chemical methods
• TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
• r2SCAN-3c: A “Swiss army knife” composite electronic-structure method
• An improved chain of spheres for exchange algorithm

Discussions

• 🖥️ Using GPUs for low-cost quantum chemical calculations without significant accuracy loss (P. Steinbach): doi.org/10.1039/D3CP... 🧵2/5 [bsky, 0 points, 1 comments]