Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Density and Archimedes' Principle

Density and Archimedes' Principle

When a lump of clay is dropped into water, it sinks. But if the same lump of clay is molded into the shape of a boat, it starts to float. Because of its shape, the clay boat displaces more water than the lump and experiences a greater buoyant force, even though its mass is the same. The same holds true for steel ships. The average density of an object majorly determines if the object will float. If an object's average density is less than that of the surrounding fluid, it will float. The...

Density

Density

Density is an important characteristic of substances, crucial in determining whether an object sinks or floats in a fluid. Its SI unit is kg/m3, and its cgs unit is g/cm3. The density of an object helps in identifying its composition, and also reveals information about the phase of the matter and its substructure. The densities of liquids and solids are roughly comparable, consistent with the fact that their atoms are in close contact. However, gases have much lower densities than liquids and...

Propagation of Uncertainty from Random Error

Propagation of Uncertainty from Random Error

An experiment often consists of more than a single step. In this case, measurements at each step give rise to uncertainty. Because the measurements occur in successive steps, the uncertainty in one step necessarily contributes to that in the subsequent step. As we perform statistical analysis on these types of experiments, we must learn to account for the propagation of uncertainty from one step to the next. The propagation of uncertainty depends on the type of arithmetic operation performed on...

Reduced Mass Coordinates: Isolated Two-body Problem

Reduced Mass Coordinates: Isolated Two-body Problem

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...

Conservation of Mass in Fixed, Nondeforming Control Volume

Conservation of Mass in Fixed, Nondeforming Control Volume

The principle of conservation of mass is fundamental in fluid dynamics and is crucial for analyzing flow within fixed control volumes, such as pipes or ducts. This principle states that the total mass within a control volume remains constant unless altered by the inflow or outflow of mass through the control surfaces. This results in a vital relationship for steady, incompressible flow where the mass entering a system equals the mass leaving it.
In the case of a sewer pipe, which can be modeled...

Extraction: Partition and Distribution Coefficients

Extraction: Partition and Distribution Coefficients

The distribution law or Nernst's distribution law is the law that governs the distribution of a solute between two immiscible solvents. This law, also known as the partition law, states that if a solute is added to the mixture of two immiscible solvents at a constant temperature, the solute is distributed between the two solvents in such a way that the ratio of solute concentrations in the solvents remains constant at equilibrium.
For extracting a solute from an aqueous phase into an...

You might also read

Related Articles

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

Sort by

Same author

Scalable and Physics-Informed Multireference Implementation with Spin-Orbit Couplings via Modern HPC Clusters.

The journal of physical chemistry letters·2026

Same author

Concurrent Optimization of Device Architecture, Transport Layers, and Active Layer for Organic Photovoltaics by Machine Learning.

The journal of physical chemistry letters·2026

Same author

The Time-Dependent Density Matrix Renormalization Group Method for Nonadiabatic Dynamics and Electronic Dynamics.

Journal of chemical theory and computation·2026

Same author

Navigating high-dimensional processing parameters in organic photovoltaics via a multitier machine learning framework.

Science advances·2026

Same author

Combined influence of the QM methods, active space size, Franck-Condon approximation, Herzberg-Teller effect and Duschinsky effect on vibrationally resolved electronic spectra: insights from firefly oxyluciferin.

Physical chemistry chemical physics : PCCP·2025

Same author

Efficient evaluation of spin-orbit couplings in single-molecule magnets using DMRG within the DMET framework.

The Journal of chemical physics·2025

Same journal

Improving PCM in Protic Media: Markov State Models for TD-DFT Calculations.

Journal of chemical theory and computation·2026

Same journal

Efficient Coupled-Cluster Python Frameworks for Next-Generation GPUs: A Comparative Study of CuPy and PyTorch on the Hopper and Grace Hopper Architecture.

Journal of chemical theory and computation·2026

Same journal

Extending the MARTINI 3 Coarse-Grained Force Field to Polypeptoids.

Journal of chemical theory and computation·2026

Same journal

Statistical Mechanics of Density- and Temperature-Dependent Potentials: Application to Condensed Phases within GenDPDE.

Journal of chemical theory and computation·2026

Same journal

BFEE-Docking: A User-Friendly and Customizable End-to-End Tool from High-Throughput Virtual Screening to Binding Free-Energy Calculations.

Journal of chemical theory and computation·2026

Same journal

On-the-Fly Trajectory Simulation of Two-Pulse, Three-Pulse, and Higher-Order Pump-Probe Signals.

Journal of chemical theory and computation·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Aug 23, 2025

Author Spotlight: Optimizing Cryo-EM Analysis with CryoSieve for Enhanced Particle Selection Efficiency

Author Spotlight: Optimizing Cryo-EM Analysis with CryoSieve for Enhanced Particle Selection Efficiency

Published on: May 10, 2024

Mixed-Precision Implementation of the Density Matrix Renormalization Group.

Yingqi Tian¹, Zhaoxuan Xie¹, Zhen Luo¹

¹School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210023, China.

Journal of Chemical Theory and Computation

|November 2, 2022

Summary

This summary is machine-generated.

This study introduces a mixed-precision approach for the density matrix renormalization group (DMRG) method, significantly boosting computational speed while preserving high chemical accuracy.

More Related Videos

Density Gradient Multilayered Polymerization DGMP: A Novel Technique for Creating Multi-compartment, Customizable Scaffolds for Tissue Engineering

Density Gradient Multilayered Polymerization DGMP: A Novel Technique for Creating Multi-compartment, Customizable Scaffolds for Tissue Engineering

Published on: February 12, 2013

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

Related Experiment Videos

Last Updated: Aug 23, 2025

Author Spotlight: Optimizing Cryo-EM Analysis with CryoSieve for Enhanced Particle Selection Efficiency

Author Spotlight: Optimizing Cryo-EM Analysis with CryoSieve for Enhanced Particle Selection Efficiency

Published on: May 10, 2024

Density Gradient Multilayered Polymerization DGMP: A Novel Technique for Creating Multi-compartment, Customizable Scaffolds for Tissue Engineering

Density Gradient Multilayered Polymerization DGMP: A Novel Technique for Creating Multi-compartment, Customizable Scaffolds for Tissue Engineering

Published on: February 12, 2013

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

15N CPMG Relaxation Dispersion for the Investigation of Protein Conformational Dynamics on the µs-ms Timescale

Published on: April 19, 2021

Area of Science:

Quantum Chemistry
Computational Chemistry
High-Performance Computing

Background:

Mixed-precision optimization enhances computational performance in quantum chemistry.
The density matrix renormalization group (DMRG) method is crucial for accurate quantum chemistry calculations.
Iterative processes in computational methods offer opportunities for mixed-precision strategies.

Purpose of the Study:

To develop a novel two-level mixed-precision implementation for the DMRG method.
To accelerate DMRG calculations without compromising chemical accuracy.
To investigate the effectiveness of single-precision iterations followed by double-precision refinement.

Main Methods:

Implemented a two-level mixed-precision strategy for DMRG.
Utilized initial iterations in single precision for speed.
Incorporated double-precision cleanup sweeps to restore accuracy.
Developed a mixed-precision diagonalization technique for time-consuming steps.

Main Results:

Achieved significant performance improvements with the mixed-precision DMRG.
Demonstrated a speed-up factor of up to 2.31.
Maintained high accuracy, with errors within 0.01 kcal/mol.

Conclusions:

The developed mixed-precision DMRG method effectively balances computational speed and accuracy.
This approach offers a practical solution for accelerating demanding quantum chemistry simulations.
Mixed-precision techniques are viable for enhancing the efficiency of iterative quantum chemistry algorithms.