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Thermodynamic Potentials01:26

Thermodynamic Potentials

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Thermodynamic potentials are state functions that are extremely useful in analyzing a thermodynamic system. They have dimensions of energy. The four important thermodynamic potentials are internal energy, enthalpy, Helmholtz free energy, and Gibbs free energy. These thermodynamic potentials can be expressed using two of the following variables: pressure, volume, temperature, and entropy. These two variables are expressed as the rate of change of the thermodynamic potential with respect to other...
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An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
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Consider a ring of radius R with a uniform charge density λ. What will the electric potential be at point M, which is located on the axis of the ring at a distance x from the center of the ring?
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Potential energy or potential function plays an essential role in determining the stability of a mechanical system. If a system is subjected to both gravitational and elastic forces, the potential function of the system can be expressed as the algebraic sum of gravitational and elastic potential energy. If the system is in equilibrium and is displaced by a small amount, then the work done on the system equals the negative of the change in the system's potential energy from the initial to the...
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For a system of charges, it is easy to calculate the system's potential because potential is a scalar quantity. However, in some instances where calculating the electric field is more straightforward than finding the potential, the electric field is used to calculate the system's potential. For a positive charge, the electric field is radially outward, and the potential is positive at any finite distance from the positive charge. In such an electric field, the motion away from the...
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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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First-principle optimal local pseudopotentials construction via optimized effective potential method.

Wenhui Mi1, Shoutao Zhang1, Yanchao Wang1

  • 1State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, People's Republic of China.

The Journal of Chemical Physics
|April 10, 2016
PubMed
Summary
This summary is machine-generated.

We found a fundamental link between norm-conserving pseudopotentials (NCPP) and local pseudopotentials (LPP). This allows optimal LPP construction for large-scale simulations, improving transferability in materials science.

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Area of Science:

  • Computational Materials Science
  • Quantum Chemistry
  • Condensed Matter Physics

Background:

  • Local pseudopotentials (LPP) are crucial for orbital-free density functional theory (OF-DFT) enabling large-scale simulations.
  • Assessing LPP transferability across diverse chemical environments is challenging due to their extraction methods.

Purpose of the Study:

  • To establish a fundamental relationship between norm-conserving pseudopotentials (NCPP) and LPP.
  • To develop an optimal method for constructing transferable LPPs.
  • To provide a unified framework for LPP construction and assessment.

Main Methods:

  • Revealed a fundamental relation between first-principles NCPP and LPP.
  • Utilized the optimized effective potential method for LPP construction.
  • Applied the method to a large number of elements.

Main Results:

  • Demonstrated optimal LPP construction from NCPP.
  • Established a unified scheme for LPP generation and evaluation.
  • Showcased that LPP transferability is element-dependent.

Conclusions:

  • The established relationship facilitates the creation of highly transferable LPPs.
  • The developed method offers a robust approach for OF-DFT applications.
  • Element-specific properties significantly influence the validity and transferability of LPPs.