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

Boundary Conditions for Current Density01:25

Boundary Conditions for Current Density

972
Current density becomes discontinuous across an interface of materials with different electrical conductivities. The normal component of the current density is continuous across the boundary.
972
Electrostatic Boundary Conditions01:16

Electrostatic Boundary Conditions

616
Consider an external electric field propagating through a homogeneous medium. When the electric field crosses the surface boundary of the medium, it undergoes a discontinuity. The electric field can be resolved into normal and tangential components. The amount by which the field changes at any boundary is given by the difference between the field components above and below the surface boundary.
The surface integral of an electric field is given by Gauss's law in integral form and is related to...
616
Electrostatic Boundary Conditions in Dielectrics01:27

Electrostatic Boundary Conditions in Dielectrics

1.4K
When an electric field passes from one homogeneous medium to another, crossing the boundary between the two mediums imparts a discontinuity in the electric field. This results in electrostatic boundary conditions that depend on the type of mediums the field propagates through.
Consider a case where both the mediums across a boundary are two different dielectric materials. Recall that the electric field and electric displacement are proportional and related through the material's...
1.4K
Magnetostatic Boundary Conditions01:28

Magnetostatic Boundary Conditions

1.1K
An electric field suffers a discontinuity at a surface charge. Similarly, a magnetic field is discontinuous at a surface current. The perpendicular component of a magnetic field is continuous across the interface of two magnetic mediums. In contrast, its parallel component, perpendicular to the current, is discontinuous by the amount equal to the product of the vacuum permeability and the surface current. Like the scalar potential in electrostatics, the vector potential is also continuous...
1.1K
Equilibrium Conditions for a Particle01:23

Equilibrium Conditions for a Particle

1.5K
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...
1.5K
MO Theory and Covalent Bonding02:40

MO Theory and Covalent Bonding

11.4K
The molecular orbital theory describes the distribution of electrons in molecules in a manner similar to the distribution of electrons in atomic orbitals. The region of space in which a valence electron in a molecule is likely to be found is called a molecular orbital. Mathematically, the linear combination of atomic orbitals (LCAO) generates molecular orbitals. Combinations of in-phase atomic orbital wave functions result in regions with a high probability of electron density, while...
11.4K

You might also read

Related Articles

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

Sort by
Same author

Generalized Suzuki-Chin factorization in bosonic path integral molecular dynamics.

Physical chemistry chemical physics : PCCP·2026
Same author

fix pimd/langevin: An efficient implementation of path integral molecular dynamics in LAMMPS.

The Journal of chemical physics·2026
Same author

The Molecular Basis of Growth Control in Guanine Crystals.

Small (Weinheim an der Bergstrasse, Germany)·2026
Same author

Adaptive resetting for informed search strategies and the design of non-equilibrium steady-states.

Nature communications·2025
Same author

Accelerating Molecular Dynamics through Informed Resetting.

Journal of chemical theory and computation·2025
Same author

Inference of non-exponential kinetics through stochastic resetting.

The Journal of chemical physics·2024

Related Experiment Video

Updated: Sep 16, 2025

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.5K

Periodic boundary conditions for bosonic path integral molecular dynamics.

Jacob Higer1, Yotam M Y Feldman2, Barak Hirshberg2,3,4

  • 1School of Physics, Tel Aviv University, Tel Aviv 6997801, Israel.

The Journal of Chemical Physics
|July 8, 2025
PubMed
Summary

We developed a new algorithm for simulating bosonic condensed phases using path integral molecular dynamics (PIMD) with periodic boundary conditions (PBC). This method efficiently handles periodic systems, enabling accurate simulations of quantum phenomena like superfluidity.

More Related Videos

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.5K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

Related Experiment Videos

Last Updated: Sep 16, 2025

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches
07:31

Author Spotlight: Advancing Cell Membrane Biophysics - Exploring Interactions and Challenges Through Experimental and Computational Approaches

Published on: September 1, 2023

2.5K
Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs
05:00

Author Spotlight: Streamlining Visual Dynamics to Simplify Molecular Dynamics Simulations Using Gromacs

Published on: August 9, 2024

1.5K
Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

8.3K

Area of Science:

  • Computational physics
  • Quantum mechanics
  • Condensed matter physics

Background:

  • Path integral methods are crucial for simulating bosonic condensed phases.
  • These phases exhibit phenomena like Bose-Einstein condensation and superfluidity.
  • Previous quadratic-scaling algorithms for bosonic PIMD lacked rigorous treatment of periodic boundary conditions (PBC).

Purpose of the Study:

  • To develop and rigorously implement an algorithm for bosonic path integral molecular dynamics (PIMD) simulations that correctly handles periodic boundary conditions (PBC).
  • To ensure the algorithm scales quadratically with system size, improving computational efficiency for large systems.

Main Methods:

  • Developed a novel algorithm for bosonic PIMD that rigorously incorporates PBC.
  • Implemented a method to sum over spring energies of all periodic images in the partition function.
  • Analyzed the computational scaling, achieving quadratic complexity.

Main Results:

  • Successfully implemented a quadratic-scaling algorithm for bosonic PIMD with rigorous PBC.
  • Benchmarked the algorithm on a free Bose gas and cold atoms in optical lattices.
  • Investigated an approximate PBC treatment using the minimum-image convention and established a validity criterion.

Conclusions:

  • The new algorithm provides an efficient and accurate method for simulating bosonic condensed phases with PBC.
  • This advancement enables more reliable studies of quantum phenomena in periodic systems.
  • The derived criterion for the minimum-image convention aids in selecting appropriate simulation approximations.