Jove
Visualize
Contact Us

Related Concept Videos

Maxwell-Boltzmann Distribution: Problem Solving01:20

Maxwell-Boltzmann Distribution: Problem Solving

1.8K
Individual molecules in a gas move in random directions, but a gas containing numerous molecules has a predictable distribution of molecular speeds, which is known as the Maxwell-Boltzmann distribution, f(v).
This distribution function f(v) is defined by saying that the expected number N (v1,v2) of particles with speeds between v1 and v2 is given by
1.8K
Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion03:48

Behavior of Gas Molecules: Molecular Diffusion, Mean Free Path, and Effusion

29.8K
Although gaseous molecules travel at tremendous speeds (hundreds of meters per second), they collide with other gaseous molecules and travel in many different directions before reaching the desired target. At room temperature, a gaseous molecule will experience billions of collisions per second. The mean free path is the average distance a molecule travels between collisions. The mean free path increases with decreasing pressure; in general, the mean free path for a gaseous molecule will be...
29.8K
Differential Form of Maxwell's Equations01:17

Differential Form of Maxwell's Equations

692
James Clerk Maxwell (1831–1879) was one of the significant contributors to physics in the nineteenth century. He is probably best known for having combined existing knowledge of the laws of electricity and the laws of magnetism with his insights to form a complete overarching electromagnetic theory, represented by Maxwell's equations. The four basic laws of electricity and magnetism were discovered experimentally through the work of physicists such as Oersted, Coulomb, Gauss, and...
692
Maxwell's Thermodynamic Relations01:23

Maxwell's Thermodynamic Relations

3.5K
Maxwell's thermodynamic relations are very useful in solving problems in thermodynamics. Each of Maxwell's relations relates a partial differential between quantities that can be hard to measure experimentally to a partial differential between quantities that can be easily measured. These relations are a set of equations derivable from the symmetry of the second derivatives and the thermodynamic potentials.
All thermodynamic potentials are exact differentials. Therefore, their second-order...
3.5K
Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation04:01

Real Gases: Effects of Intermolecular Forces and Molecular Volume Deriving Van der Waals Equation

36.2K
Thus far, the ideal gas law, PV = nRT, has been applied to a variety of different types of problems, ranging from reaction stoichiometry and empirical and molecular formula problems to determining the density and molar mass of a gas. However, the behavior of a gas is often non-ideal, meaning that the observed relationships between its pressure, volume, and temperature are not accurately described by the gas laws. 
36.2K
Entropy Change in Reversible Processes01:10

Entropy Change in Reversible Processes

2.8K
In the Carnot engine, which achieves the maximum efficiency between two reservoirs of fixed temperatures, the total change in entropy is zero. The observation can be generalized by considering any reversible cyclic process consisting of many Carnot cycles. Thus, it can be stated that the total entropy change of any ideal reversible cycle is zero.
The statement can be further generalized to prove that entropy is a state function. Take a cyclic process between any two points on a p-V diagram.
2.8K

You might also read

Related Articles

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

Sort by
Same author

QMCkl: A kernel library for quantum Monte Carlo applications.

The Journal of chemical physics·2026
Same author

Monte Carlo methods, 70 years after "Equation of state calculations by fast computing machines" by Nicholas Metropolis, Arianna Rosenbluth, Marshall Rosenbluth, Augusta Teller, and Edward Teller (1953).

The Journal of chemical physics·2025
Same author

Reproducibility of fixed-node diffusion Monte Carlo across diverse community codes: The case of water-methane dimer.

The Journal of chemical physics·2025
Same author

Improved Smoothed Analysis of 2-Opt for the Euclidean TSP.

Algorithmica·2025
Same author

Optimizing excited states in quantum Monte Carlo: A reassessment of double excitations.

The Journal of chemical physics·2025
Same author

Liquid-Liquid Transition in a Bose Fluid near Collapse.

Physical review letters·2024
Same journal

Electron Alchemy with Machine-Learned Interatomic Potentials: Case Studies of Local Charge in Bond Dissociation Curves.

Journal of chemical theory and computation·2026
Same journal

Multilevel Fragmentation and Boundary Corrections for Accurate Vibrational Spectra of Large Molecules.

Journal of chemical theory and computation·2026
Same journal

Special Topics: Developments of Theoretical and Computational Chemistry Methods in Asia.

Journal of chemical theory and computation·2026
Same journal

Predicting Excited-State Energies from Ground-State Descriptors in Thermally Fluctuating π-Conjugated Molecules.

Journal of chemical theory and computation·2026
Same journal

Many-Body Theory Predictions of Positron Binding Energies in Five-Membered Heterocycles Involving N, O, S, and NH Substituents.

Journal of chemical theory and computation·2026
Same journal

<i>opt</i>-DDAP: Optimizable Density-Derived Atomic Point Charges via Automatic Differentiation.

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

Updated: Oct 9, 2025

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
06:34

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

6.5K

Energy Derivatives in Real-Space Diffusion Monte Carlo.

Jesse van Rhijn1, Claudia Filippi1, Stefania De Palo2

  • 1MESA+ Institute for Nanotechnology, University of Twente, P.O. Box 217, 7500 AE Enschede, The Netherlands.

Journal of Chemical Theory and Computation
|December 21, 2021
PubMed
Summary
This summary is machine-generated.

We developed new methods for calculating energy derivatives in diffusion Monte Carlo simulations. These unbiased estimators reduce variance, improving the accuracy of quantum mechanical calculations.

More Related Videos

Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules
10:20

Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules

Published on: September 5, 2019

8.4K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.7K

Related Experiment Videos

Last Updated: Oct 9, 2025

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
06:34

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

6.5K
Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules
10:20

Single-Molecule Tracking Microscopy - A Tool for Determining the Diffusive States of Cytosolic Molecules

Published on: September 5, 2019

8.4K
Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
06:37

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

4.7K

Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • Diffusion Monte Carlo (DMC) is a powerful quantum mechanical method.
  • Calculating energy derivatives is crucial for understanding molecular properties and reaction pathways.
  • The fixed-node approximation in DMC can introduce challenges in derivative calculations.

Purpose of the Study:

  • To develop unbiased, finite-variance estimators for energy derivatives in real-space DMC.
  • To address the problem of divergent variance in these calculations.
  • To provide a consistent method for calculating derivatives that aligns with energy dependence on parameters.

Main Methods:

  • Developed novel estimators for energy derivatives in real-space DMC within the fixed-node approximation.
  • Employed regularization techniques for wave function parameter gradients, including a coordinate transformation method.
  • Utilized a particle-in-a-box model to illustrate the algorithm and its effectiveness.

Main Results:

  • Introduced unbiased, finite-variance estimators for energy derivatives.
  • Demonstrated that the calculated derivatives are consistent with the energy dependence on parameters.
  • Successfully regularized divergent variances using proposed methods.

Conclusions:

  • The new estimators offer a robust way to compute energy derivatives in fixed-node DMC.
  • The regularization techniques effectively mitigate the issue of divergent variances.
  • This work advances the applicability of DMC for accurate property calculations.