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

Quantum Numbers02:43

Quantum Numbers

52.1K
It is said that the energy of an electron in an atom is quantized; that is, it can be equal only to certain specific values and can jump from one energy level to another but not transition smoothly or stay between these levels.
52.1K
Gene-Environment Interactions01:20

Gene-Environment Interactions

1.2K
Gene expression is a dynamic process that is significantly influenced by environmental factors. This interaction underlies the complex nature of biological development and the phenotypic differences observed among individuals, even among those with identical genetic makeups. Factors such as radiation, temperature, behavior, nutrition, and stress play pivotal roles in determining how genes are expressed. The concept of the reaction range is central to understanding this interaction. It posits...
1.2K
Chemistry of the Cell02:58

Chemistry of the Cell

48.3K
The cell is chemically composed of water, organic molecules and inorganic ions.
Water
The polarity of the water molecule and its resulting hydrogen bonding makes water a unique substance with special properties that are intimately tied to the processes of life. Life originally evolved in an aqueous environment, and most of an organism’s cellular chemistry and metabolism occur inside the aqueous contents of the cell’s cytoplasm. Special properties of water are its high heat capacity...
48.3K
The Quantum-Mechanical Model of an Atom02:45

The Quantum-Mechanical Model of an Atom

59.5K
Shortly after de Broglie published his ideas that the electron in a hydrogen atom could be better thought of as being a circular standing wave instead of a particle moving in quantized circular orbits, Erwin Schrödinger extended de Broglie’s work by deriving what is now known as the Schrödinger equation. When Schrödinger applied his equation to hydrogen-like atoms, he was able to reproduce Bohr’s expression for the energy and, thus, the Rydberg formula governing hydrogen spectra.
59.5K
Sustainable Development01:43

Sustainable Development

15.2K
As the human population continues to grow and use resources, we must be mindful of our planet’s natural limits. Sustainable development provides a pathway to maintain and improve human life now while also ensuring that future generations will have the resources that they need. The long-term success of sustainability efforts rests on understanding the interplay between human actions and ecological systems.
15.2K
Nursing Implementation01:15

Nursing Implementation

6.2K
Implementation is the execution of the nursing care plan developed during the planning phase.
The five steps to implementing effective nursing care include reassessing the patient, reviewing and revising the existing nursing care plan, organizing the resources and care delivery, anticipating and preventing complications, and implementing nursing interventions.
6.2K

You might also read

Related Articles

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

Sort by
Same author

Assessment of mitochondrial lipid peroxidation in cells and zebrafish using a targeted mass spectrometry probe.

Cell chemical biology·2026
Same author

Time-Dependent Relativistic Two-Component Equation-of-Motion Coupled Cluster for Open-Shell Systems: TD-EA/IP-EOMCC.

The journal of physical chemistry. A·2026
Same author

Resolving the trifecta of discrepancies regarding the phosphorus suboxide P<sub>4</sub>O.

Physical chemistry chemical physics : PCCP·2026
Same author

Cavity quantum electrodynamics ring coupled cluster and the random phase approximation.

The Journal of chemical physics·2026
Same author

Advancing Reproducibility and Open Data in Theoretical and Computational Chemistry.

Journal of chemical theory and computation·2026
Same author

Concordant Mode Approach (CMA): Vibrational Analysis of New and Upgraded Intermolecular Benchmarks for Noncovalent Bonding.

The journal of physical chemistry. A·2026
Same journal

Nuclear Gradients from Auxiliary-Field Quantum Monte Carlo and Their Applications in ML-Driven Geometry Optimization and Transition State Search.

Journal of chemical theory and computation·2026
Same journal

Correction to "Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems".

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Force Fields for Lattice Dynamics at Coupled-Cluster Level Accuracy.

Journal of chemical theory and computation·2026
Same journal

Systematic Molecularity-Dependent Entropy Errors in Continuum/RRHO Solution Thermochemistry: Origin and Correction.

Journal of chemical theory and computation·2026
Same journal

After 100 Years of Quantum Mechanics: Toward a Constructive Observation-Centered Perspective.

Journal of chemical theory and computation·2026
Same journal

Sample-Based Quantum Diagonalization Methods for Modeling the Photochemistry of Diazirine and Diazo Compounds.

Journal of chemical theory and computation·2026
See all related articles

Related Experiment Video

Updated: Feb 10, 2026

Implementation of a Reference Interferometer for Nanodetection
16:11

Implementation of a Reference Interferometer for Nanodetection

Published on: April 26, 2014

9.8K

Psi4NumPy: An Interactive Quantum Chemistry Programming Environment for Reference Implementations and Rapid

Daniel G A Smith1, Lori A Burns1, Dominic A Sirianni1

  • 1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, School of Computational Science and Engineering , Georgia Institute of Technology , Atlanta , Georgia 30332-0400 , United States.

Journal of Chemical Theory and Computation
|May 18, 2018
PubMed
Summary
This summary is machine-generated.

Psi4NumPy simplifies developing new quantum chemistry methods by integrating Psi4

More Related Videos

Fabrication and Implementation of a Reference-Free Traction Force Microscopy Platform
08:10

Fabrication and Implementation of a Reference-Free Traction Force Microscopy Platform

Published on: October 6, 2019

6.9K
Production and Targeting of Monovalent Quantum Dots
10:16

Production and Targeting of Monovalent Quantum Dots

Published on: October 23, 2014

26.1K

Related Experiment Videos

Last Updated: Feb 10, 2026

Implementation of a Reference Interferometer for Nanodetection
16:11

Implementation of a Reference Interferometer for Nanodetection

Published on: April 26, 2014

9.8K
Fabrication and Implementation of a Reference-Free Traction Force Microscopy Platform
08:10

Fabrication and Implementation of a Reference-Free Traction Force Microscopy Platform

Published on: October 6, 2019

6.9K
Production and Targeting of Monovalent Quantum Dots
10:16

Production and Targeting of Monovalent Quantum Dots

Published on: October 23, 2014

26.1K

Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Scientific Software Development

Background:

  • Developing novel quantum chemistry methods requires efficient computational tools.
  • Bridging high-performance computing with accessible programming languages is crucial.
  • The Psi4 open-source program offers powerful computational kernels.

Purpose of the Study:

  • To demonstrate the utility of Psi4NumPy for developing new quantum chemical methods.
  • To facilitate rapid and understandable Python code development for quantum chemistry.
  • To showcase the integration of computational kernels with Python for scientific research.

Main Methods:

  • Utilizing efficient computational kernels from the Psi4 program via the NumPy library.
  • Developing reference implementations for various quantum chemical methods (e.g., SCF, coupled-cluster).
  • Integrating reference codes into Jupyter notebooks for enhanced theoretical and practical understanding.

Main Results:

  • Psi4NumPy enables the creation of clear, efficient Python code for quantum chemistry.
  • Reference implementations for multiple quantum chemical methods have been successfully developed.
  • Jupyter notebooks provide a platform for associating code with theoretical background and formulas.

Conclusions:

  • Psi4NumPy lowers the barrier for developing new quantum chemistry methods.
  • The hybrid C++/Python approach in Psi4 is effective for scientific software.
  • This work facilitates advancements in computational quantum chemistry research.