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Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
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Polar Coordinates01:24

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The polar coordinate system offers an alternative to the Cartesian coordinate system for specifying points in a plane, using a distance and an angle instead of x and y coordinates. This system is particularly advantageous in situations involving circular or rotational symmetry, such as in physics or engineering problems involving waves, oscillations, or orbital paths.Defining Polar CoordinatesIn polar coordinates, a point is represented as P(r, ��), where r is the radial distance...
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Graphs of Polar Equations01:17

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The polar coordinate system represents points using a distance from a central point (the pole) and an angle from a reference direction (the polar axis). Unlike rectangular coordinates, polar coordinates are ideal for graphing curves with radial symmetry or periodic behavior.Some general forms of graphs in polar coordinates include the following:Equation of a Circle (Centered at the Pole):A graph where the radius remains constant for all angles traces a circle centered at the pole:Equation of a...
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Polar and Cylindrical Coordinates01:22

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The Cartesian coordinate system is a very convenient tool to use when describing the displacements and velocities of objects and the forces acting on them. However, it becomes cumbersome when we need to describe the rotation of objects. So, when describing rotation, the polar coordinate system is generally used.
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Dielectric Polarization in a Capacitor01:31

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The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
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A conic section can be defined in polar coordinates as the set of all points whose distance from a fixed point, known as the focus, bears a constant ratio to their distance from a fixed line, known as the directrix. This constant ratio is called the eccentricity. This definition unifies all types of conic sections—ellipses, parabolas, and hyperbolas—under a single framework. When the focus is positioned at the origin of the polar coordinate system, a single polar equation can...
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Updated: Jan 6, 2026

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package
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CPPE: An Open-Source C++ and Python Library for Polarizable Embedding.

Maximilian Scheurer1,2, Peter Reinholdt2, Erik Rosendahl Kjellgren2

  • 1Interdisciplinary Center for Scientific Computing , Heidelberg University , D-69120 Heidelberg , Germany.

Journal of Chemical Theory and Computation
|October 4, 2019
PubMed
Summary

We developed CPPE, a modular open-source library for polarizable embedding (PE). This tool integrates with quantum chemistry packages, enabling new computational methods and wider PE model accessibility.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Methodology Development

Background:

  • Polarizable embedding (PE) models are crucial for accurately simulating molecular systems with complex electronic environments.
  • Integrating PE models into existing quantum chemistry software can be challenging, limiting their widespread adoption and application.
  • The development of user-friendly and modular tools is essential for advancing computational chemistry methodologies.

Purpose of the Study:

  • To introduce CPPE, a novel modular open-source library designed for polarizable embedding (PE) calculations.
  • To provide a C++ implementation with a Python interface for ease of use and rapid development.
  • To facilitate seamless integration of PE models with established quantum chemical program packages.

Main Methods:

  • CPPE is implemented in C++ with a Python interface for high-level scripting.
  • The library features an intuitive and minimal interface for integration with external quantum chemistry packages.
  • CPPE has been successfully interfaced with Q-Chem, Psi4, and PySCF.

Main Results:

  • Demonstrated the successful integration of CPPE with three major quantum chemistry packages: Q-Chem, Psi4, and PySCF.
  • Showcased the application of CPPE in a computational spectroscopy study across all three interfaced packages.
  • Verified that integrating CPPE requires minimal programming effort from the host program's developers.

Conclusions:

  • CPPE significantly lowers the barrier for incorporating polarizable embedding into computational chemistry workflows.
  • The modular and open-source nature of CPPE promotes the development of novel combined methodologies.
  • CPPE enhances the accessibility and applicability of the polarizable embedding model in diverse research areas.