We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree-Fock build and nuclear gradient construction. Benchmark calculations show a significant speedup of 2 orders of magnitude with respect to the multithreaded CPU Hartree-Fock code of PySCF and the performance comparable to other open-source GPU-accelerated quantum chemical packages, including GAMESS and QUICK, on a single NVIDIA A100 GPU.
Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1021/acs.jpca.4c05876 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Introducing GPU Acceleration into the Python-Based Simulations of Chemistry Framework.
J Phys Chem A
January 2025
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
We introduce the first version of GPU4PySCF, a module that provides GPU acceleration of methods in PySCF. As a core functionality, this provides a GPU implementation of two-electron repulsion integrals (ERIs) for contracted basis sets comprising up to functions using the Rys quadrature. As an illustration of how this can accelerate a quantum chemistry workflow, we describe how to use the ERIs efficiently in the integral-direct Hartree-Fock build and nuclear gradient construction.
View Article and Find Full Text PDFUltra-high-resolution brain MRI at 0.55T: bSTAR and its application to magnetization transfer ratio imaging.
Z Med Phys
January 2025
Department of Biomedical Engineering, University of Basel, Allschwil, Switzerland; Department of Radiology, Division of Radiological Physics, University Hospital Basel, Basel, Switzerland.
Purpose: This study aims to evaluate the feasibility of structural sub-millimeter isotropic brain MRI at 0.55 T using a 3D half-radial dual-echo balanced steady-state free precession sequence, termed bSTAR and to assess its potential for high-resolution magnetization transfer imaging.
Methods: Phantom and in-vivo imaging of three healthy volunteers was performed on a low-field 0.
HCTTI: High-Performance Heterogeneous Computing Toolkit for Tissue Image Stain Normalization.
J Imaging Inform Med
January 2025
Department of Pathology, Sinopharm Tongmei General Hospital, Datong, 037003, Shanxi, China.
Whole slide imaging (WSI) has transformed diagnostic medicine, particularly in the field of cancer diagnosis and treatment. The use of deep learning algorithms for predicting WSIs has opened up new avenues for advanced medical diagnostics. Additionally, stain normalization can reduce the color and intensity variations present in WSI from different hospitals.
View Article and Find Full Text PDFAccurate QM/MM Molecular Dynamics for Periodic Systems in GPU4PySCF with Applications to Enzyme Catalysis.
J Chem Theory Comput
January 2025
Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, United States.
We present an implementation of the quantum mechanics/molecular mechanics (QM/MM) method for periodic systems using GPU accelerated QM methods, a distributed multipole formulation of the electrostatics, and a pseudobond treatment of the QM/MM boundary. We demonstrate that our method has well-controlled errors, stable self-consistent QM convergence, and energy-conserving dynamics. We further describe an application to the catalytic kinetics of chorismate mutase.
View Article and Find Full Text PDFA library of proton lineal energy spectra spanning the full range of clinically relevant energies.
Med Phys
January 2025
Department of Radiation Physics, The University of Texas MD Anderson Cancer Center, Houston, USA.
Purpose: In locations where the proton energy spectrum is broad, lineal energy spectrum-based proton biological effects models may be more accurate than dose-averaged linear energy transfer (LET) based models. However, the development of microdosimetric spectrum-based biological effects models is hampered by the extreme computational difficulty of calculating microdosimetric spectra. Given a precomputed library of lineal energy spectra for monoenergetic protons, a weighted summation can be performed which yields the lineal energy spectrum of an arbitrary polyenergetic beam.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!