Related Experiment Video
Updated: Jun 10, 2025
06:37
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
Published on: September 17, 2021
4.4K
QCManyBody: A flexible implementation of the many-body expansion
Lori A Burns1, C David Sherrill1, Benjamin P Pritchard2
1Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, and School of Computational Science and Engineering, Georgia Institute of Technology, Atlanta, Georgia 30332, USA.
The Journal of Chemical Physics
|October 15, 2024
Summary
A new Python module, QCManyBody, enhances modularity in quantum chemistry. It simplifies many-body expansion (MBE) calculations and integrates with popular computational chemistry software for broader accessibility.
Area of Science:
- Computational Chemistry
- Quantum Chemistry
- Software Development
Background:
- Accurate ab initio methods in quantum chemistry are computationally expensive.
- Many-body expansion (MBE) and counterpoise treatments mitigate scaling issues.
- Existing software often lacks comprehensive support for targeted MBE features, requiring custom scripting.
Purpose of the Study:
- To develop a modular, open-source Python module for arbitrary-order, multiple-model-chemistry, counterpoise-enabled MBE calculations.
- To provide a flexible and extensible interface for direct users and developers in quantum chemistry.
- To facilitate easier integration of MBE methods with popular quantum chemistry software.
Main Methods:
- Extraction of MBE implementation from Psi4 into a standalone Python package, QCManyBody.
- Development of a new schema for requesting and reporting MBE computations.
- Integration with QCEngine for utilizing various quantum chemistry codes.
- Implementation of interfaces for direct users (single-point and geometry optimization) and developers.
Main Results:
- QCManyBody offers a lightweight, independent, and open-source solution for MBE calculations.
- The package supports arbitrary-order, multiple-model-chemistry, and counterpoise-enabled MBE.
- Successful integrations with geomeTRIC, OptKing, Psi4, QCEngine, and QCArchive demonstrate flexibility and utility.
Conclusions:
- QCManyBody significantly enhances software modularity in computational quantum chemistry.
- The module simplifies complex MBE calculations and promotes wider adoption of these methods.
- Its design facilitates extensibility and integration within the broader computational chemistry ecosystem.
Related Concept Videos
03:06The Pauli Exclusion Principle
35.4K
The arrangement of electrons in the orbitals of an atom is called its electron configuration. We describe an electron configuration with a symbol that contains three pieces of information:
35.4K
02:45The Quantum-Mechanical Model of an Atom
42.0K
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.
42.0K
01:10First Law: Particles in One-dimensional Equilibrium
6.8K
Newton's first law of motion states that a body at rest remains at rest, or if in motion, remains in motion at constant velocity, unless acted on by a net external force. It also states that there must be a cause for any change in velocity (a change in either magnitude or direction) to occur. This cause is a net external force. For example, consider what happens to an object sliding along a rough horizontal surface. The object quickly grinds to a halt, due to the net force of friction. If...
6.8K
01:18First Law: Particles in Two-dimensional Equilibrium
5.0K
Recall that a particle in equilibrium is one for which the external forces are balanced. Static equilibrium involves objects at rest, and dynamic equilibrium involves objects in motion without acceleration; but it is important to remember that these conditions are relative. For instance, an object may be at rest when viewed from one frame of reference, but that same object would appear to be in motion when viewed by someone moving at a constant velocity.
Newton's first law tells us about...
Newton's first law tells us about...
5.0K
01:23Equilibrium Conditions for a Particle
1.1K
When an object is in equilibrium, it is either at rest or moving with a constant velocity. There are two types of equilibrium: static and dynamic. Static equilibrium occurs when an object is at rest, while dynamic equilibrium occurs when an object is moving with a constant velocity. In both cases, there must be a balance of forces acting on the object.
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
To understand the concept of equilibrium, let us first consider the forces acting on an object. When different forces act on an object, they can...
1.1K
01:12Reduced Mass Coordinates: Isolated Two-body Problem
1.2K
In classical mechanics, the two-body problem is one of the fundamental problems describing the motion of two interacting bodies under gravity or any other central force. When considering the motion of two bodies, one of the most important concepts is the reduced mass coordinates, a quantity that allows the two-body problem to be solved like a single-body problem. In these circumstances, it is assumed that a single body with reduced mass revolves around another body fixed in a position with an...
1.2K