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Van der Waals Equation01:10

Van der Waals Equation

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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According to valence bond theory, a covalent bond results when: (1) an orbital on one atom overlaps an orbital on a second atom, and (2) the single electrons in each orbital combine to form an electron pair. The strength of a covalent bond depends on the extent of overlap of the orbitals involved. Maximum overlap is possible when the orbitals overlap on a direct line between the two nuclei.
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Network covalent solids contain a three-dimensional network of covalently bonded atoms as found in the crystal structures of nonmetals like diamond, graphite, silicon, and some covalent compounds, such as silicon dioxide (sand) and silicon carbide (carborundum, the abrasive on sandpaper). Many minerals have networks of covalent bonds.
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

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Next-Generation Nonlocal van der Waals Density Functional.

D Chakraborty1,2, K Berland3, T Thonhauser1,2

  • 1Department of Physics, Wake Forest University, Winston-Salem, North Carolina 27109, United States.

Journal of Chemical Theory and Computation
|August 14, 2020
PubMed
Summary
This summary is machine-generated.

We introduce vdW-DF3, a new nonlocal correlation functional for van der Waals interactions. It improves accuracy at larger separations, addressing a key limitation of previous models.

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Area of Science:

  • Computational Chemistry
  • Materials Science
  • Quantum Mechanics

Background:

  • Nonlocal density functional theory (vdW-DF) was conceived in the 1990s to capture van der Waals interactions.
  • The first practical vdW-DF functional (2004) became widely successful but its form remained unchanged.
  • Subsequent research involved modifications and parameter updates (vdW-DF2), but fundamental changes were limited.

Purpose of the Study:

  • To present vdW-DF3, a next-generation nonlocal correlation functional.
  • To improve the accuracy of van der Waals interactions, particularly at larger separations.
  • To leverage an unconstrained degree of freedom within the vdW-DF framework for a semiempirical approach.

Main Methods:

  • Developed a new functional form for nonlocal correlation, vdW-DF3.
  • Utilized a recently uncovered degree of freedom within the vdW-DF framework.
  • Constrained this degree of freedom through empirical input, resulting in a semiempirical functional.
  • Benchmarked vdW-DF3 with two parameterizations against established test cases and popular functionals.

Main Results:

  • vdW-DF3 demonstrates good general performance across a wide array of systems.
  • Achieved significant improvement in accuracy for van der Waals complexes at larger separations.
  • Outperformed popular existing functionals in specific aspects, especially concerning distance-dependent accuracy.

Conclusions:

  • vdW-DF3 represents a significant advancement in nonlocal van der Waals density functional theory.
  • The new functional offers enhanced accuracy at larger separations, a critical improvement.
  • The flexibility of vdW-DF3 opens avenues for future development in nonlocal functional design.