Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Fermi Level Dynamics01:12

Fermi Level Dynamics

515
The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
Electron affinity in semiconductors refers to the energy gap between the minimum of its conduction band and the vacuum level and it is a critical parameter in determining how easily a semiconductor can accept additional electrons.
The work...
515
Parallel Processing01:20

Parallel Processing

476
The brain processes sensory information rapidly due to parallel processing, which involves sending data across multiple neural pathways at the same time. This method allows the brain to manage various sensory qualities, such as shapes, colors, movements, and locations, all concurrently. For instance, when observing a forest landscape, the brain simultaneously processes the movement of leaves, the shapes of trees, the depth between them, and the various shades of green. This enables a quick and...
476
Numerical Calculations01:24

Numerical Calculations

1.0K
In engineering applications, the representation of the numerical value is critical. Presenting or reporting the answer is one of the essential parts of engineering practices. Numerical calculations are performed using handheld calculators or computers since numerically accurate answers are always preferred.
The solution to a problem is obtained using different methods. While manually solving algebraic symbols is one of the most common methods, the graphical method is often preferred. Computers...
1.0K
Singularity Functions for Shear01:26

Singularity Functions for Shear

334
In structural analysis, singularity functions are crucial in simplifying the representation of shear forces in beams under discontinuous loading. These functions describe discontinuous  variations in shear force across a beam with varying loads by using a single mathematical expression, regardless of the complexity of the loading conditions. The singularity functions are derived from creating a free-body diagram of the beam and then making conceptual cuts at specific points to examine the...
334
Crystal Field Theory - Tetrahedral and Square Planar Complexes02:46

Crystal Field Theory - Tetrahedral and Square Planar Complexes

46.7K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
46.7K
Cyclic Processes And Isolated Systems01:19

Cyclic Processes And Isolated Systems

3.2K
A thermodynamic system with zero heat exchange and work is an isolated system. For these systems, the internal energy remains constant.
In the case of a non-isolated system, the change in the internal energy is zero only if the process is cyclic. A thermodynamic process is considered cyclic if the system undergoes a series of changes and returns to its initial state. 
Consider a cyclic process that returns to its initial state, undergoing a four-step process. The heat transfer along each...
3.2K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

[Developmental status and prospect of musical electroacupuncture].

Zhongguo zhen jiu = Chinese acupuncture & moxibustion·2015
Same author

Utility of Tc-PEG4-E[PEG4-c(RGDfK)]2 in Posttherapy Surveillance of Patients with Reelevated Carcinoembryonic Antigen Levels.

Medical principles and practice : international journal of the Kuwait University, Health Science Centre·2015
Same author

Characterization of the impurities and isomers in cefetamet pivoxil hydrochloride by liquid chromatography/time-of-flight mass spectrometry and ion trap mass spectrometry.

Journal of pharmaceutical and biomedical analysis·2015
Same author

(68)Ga-labeled 3PRGD2 for dual PET and Cerenkov luminescence imaging of orthotopic human glioblastoma.

Bioconjugate chemistry·2015
Same author

An exploratory study on 99mTc-RGD-BBN peptide scintimammography in the assessment of breast malignant lesions compared to 99mTc-3P4-RGD2.

PloS one·2015
Same author

Chemoradiation therapy reduces aldehyde dehydrogenase 1 expression in cervical cancer but does not improve patient survival.

Medical oncology (Northwood, London, England)·2015
Same journal

Lower bound of the capacitance of constant phase elements based on electrochemical impedance spectra.

Physical chemistry chemical physics : PCCP·2026
Same journal

Stability constants of lanthanide-nitrate complexes in aqueous solutions: a theoretical study.

Physical chemistry chemical physics : PCCP·2026
Same journal

Lead-free Cs<sub>3</sub>MnCl<sub>5</sub> and CsMnCl<sub>3</sub> crystals: rapid on-chip crystallization, phase transition and fluorescence sensing applications.

Physical chemistry chemical physics : PCCP·2026
Same journal

F-Interstitial passivation preserves host-like optoelectronic properties in <sup>229</sup>Th:YLF nuclear-clock platforms.

Physical chemistry chemical physics : PCCP·2026
Same journal

Structural trends of tryptophan dimer: hydrogen bonding <i>versus</i> π-stacking from an energy decomposition analysis perspective.

Physical chemistry chemical physics : PCCP·2026
Same journal

Achieving high thermoelectric performance in Sb<sub>2</sub>Se<sub>3</sub>-alloyed GeTe through synergistic optimization of electrical and thermal transport.

Physical chemistry chemical physics : PCCP·2026
See all related articles

Related Experiment Video

Updated: Dec 3, 2025

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

460

Single-precision open-shell CCSD and CCSD(T) calculations on graphics processing units.

Zhifan Wang1, Minggang Guo, Fan Wang

  • 1College of Chemistry and Life Science/Sichuan Provincial Key Laboratory for Structural Optimization and Application of Functional Molecules, Chengdu Normal University, Chengdu, 611130, P. R. China. wangzhifan1988@gmail.com.

Physical Chemistry Chemical Physics : PCCP
|October 29, 2020
PubMed
Summary
This summary is machine-generated.

Accelerating computational chemistry, this study uses single-precision graphics processing units (GPUs) for coupled-cluster calculations. This approach significantly speeds up calculations for molecules, offering substantial performance gains.

More Related Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.1K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.9K

Related Experiment Videos

Last Updated: Dec 3, 2025

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization
05:37

Rapid in-silico Battery Electrolyte Electrochemical Reaction Generation using 3T-VASP Multi-Scale Energy Minimization

Published on: August 22, 2025

460
Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.1K
Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
13:56

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

7.9K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • High-Performance Computing

Background:

  • Coupled-cluster calculations are vital for accurate electronic structure.
  • Single-precision computations offer potential for speedup with minimal accuracy loss.
  • Accelerating these calculations is crucial for larger molecular systems.

Purpose of the Study:

  • To accelerate open-shell spin-unrestricted coupled-cluster singles and doubles (CCSD) and CCSD(T) calculations using consumer GPUs.
  • To benchmark the performance of single-precision GPU acceleration for various molecules.
  • To evaluate the impact of data size and computational bottlenecks on GPU performance.

Main Methods:

  • Implementation of single-precision coupled-cluster calculations on consumer GPUs.
  • Benchmarking performance for open-shell molecules using CCSD and CCSD(T) methods.
  • Analysis of computational time, focusing on memory access and matrix operations.

Main Results:

  • Significant acceleration (4-14x for CCSD, 12-20x for (T)) achieved for systems < 400 basis functions using single-precision GPU code compared to double-precision CPU.
  • Good GPU performance for CCSD when two-electron integrals fit in host memory.
  • GPU acceleration for the (T) correction is consistently high due to costly matrix contractions.

Conclusions:

  • Single-precision GPU acceleration is effective for coupled-cluster calculations, especially for the (T) correction.
  • Performance is dependent on system size and memory bandwidth, with I/O becoming a bottleneck for larger molecules.
  • Consumer GPUs offer a viable path to accelerate quantum chemistry computations.