.. _sphx_glr_examples_electrostatics:

Electrostatics
==============

Examples demonstrating GPU-accelerated computation of long-range electrostatic
interactions in periodic systems using Coulomb, Ewald summation, and Particle
Mesh Ewald (PME).

These examples show how to:

* Compute direct Coulomb interactions (damped and undamped)
* Use Ewald summation for periodic systems with automatic parameter estimation
* Apply Particle Mesh Ewald (PME) for O(N log N) scaling
* Work with neighbor list and neighbor matrix formats
* Perform batch evaluation for multiple systems
* Leverage autograd for computing forces and gradients



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    <div class="sphx-glr-thumbnails">

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    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to compute Coulomb electrostatic interactions using GPU-accelerated kernels. The implementation supports both direct (undamped) Coulomb interactions and damped interactions used as the real-space component in Ewald/PME methods.">

.. only:: html

  .. image:: /examples/electrostatics/images/thumb/sphx_glr_01_coulomb_example_thumb.png
    :alt:

  :ref:`sphx_glr_examples_electrostatics_01_coulomb_example.py`

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      <div class="sphx-glr-thumbnail-title">Coulomb Electrostatic Interactions</div>
    </div>


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    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to compute long-range electrostatic interactions in periodic systems using the Ewald summation method. Ewald splits the slowly converging Coulomb sum into rapidly converging real-space and reciprocal-space components.">

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  .. image:: /examples/electrostatics/images/thumb/sphx_glr_02_ewald_summation_example_thumb.png
    :alt:

  :ref:`sphx_glr_examples_electrostatics_02_ewald_summation_example.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Ewald Summation for Long-Range Electrostatics</div>
    </div>


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    <div class="sphx-glr-thumbcontainer" tooltip="This example demonstrates how to compute long-range electrostatic interactions using the Particle Mesh Ewald (PME) method. PME achieves O(N log N) scaling by using FFT-based mesh interpolation for the reciprocal-space contribution.">

.. only:: html

  .. image:: /examples/electrostatics/images/thumb/sphx_glr_03_pme_example_thumb.png
    :alt:

  :ref:`sphx_glr_examples_electrostatics_03_pme_example.py`

.. raw:: html

      <div class="sphx-glr-thumbnail-title">Particle Mesh Ewald (PME) for Long-Range Electrostatics</div>
    </div>


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    </div>


.. toctree::
   :hidden:

   /examples/electrostatics/01_coulomb_example
   /examples/electrostatics/02_ewald_summation_example
   /examples/electrostatics/03_pme_example