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Sigmatropic rearrangements are a class of pericyclic reactions in which a σ bond migrates from one part of a π system to another. These are intramolecular rearrangements where the total number of σ and π bonds remain unchanged.
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred...
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A thermodynamic system is a set of objects whose thermodynamic properties are of interest. The system is considered to be embedded in its surroundings or the environment. The system and its environment can exchange heat and do work on each other through a boundary that separates them. However, the immediate surroundings of the system interact with it directly and therefore have a much stronger influence on its behavior and properties.
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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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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.
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The number of independent ways a gas molecule can move along straight line, rotate, and vibrate is called its degrees of freedom. Supposing d represents the number of degrees of freedom of an ideal gas, the molar heat capacity at constant volume of an ideal gas in terms of d is
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Finite-temperature coupled cluster: Efficient implementation and application to prototypical systems.

Alec F White1, Garnet Kin-Lic Chan1

  • 1Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125, USA.

The Journal of Chemical Physics
|June 15, 2020
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Summary
This summary is machine-generated.

The finite temperature coupled cluster singles and doubles (FT-CCSD) method accurately describes electron correlation at high temperatures. This computational chemistry approach shows promise for materials science, despite remaining challenges.

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Area of Science:

  • Computational chemistry
  • Quantum mechanics
  • Materials science

Background:

  • Accurate theoretical descriptions of systems at finite temperatures are crucial for understanding materials under extreme conditions.
  • Existing methods often struggle to balance accuracy and computational cost for correlated systems at elevated temperatures.

Purpose of the Study:

  • To present the theory and implementation of the finite temperature coupled cluster singles and doubles (FT-CCSD) method.
  • To assess the numerical aspects and practical application guidelines for FT-CCSD.
  • To apply FT-CCSD to model systems and the uniform electron gas (UEG) under warm, dense conditions.

Main Methods:

  • Development and implementation of the FT-CCSD equations for response properties.
  • Numerical testing involving orbital space truncation and amplitude equation integration.
  • Application to the 1D Hubbard model, UEG, and simple materials.

Main Results:

  • FT-CCSD provides a qualitatively accurate description of finite-temperature correlation effects in the 1D Hubbard model, even at strong interactions (U=8).
  • The method enables systematic computation of exchange-correlation energies for the warm, dense UEG across various conditions.
  • Encouraging performance observed for model systems at high temperatures.

Conclusions:

  • FT-CCSD is a promising method for studying finite-temperature correlation effects in condensed matter systems.
  • The method offers a pathway to systematically improvable electronic structure calculations for warm, dense matter.
  • Further development is needed to overcome obstacles for applying FT-CCSD to realistic ab initio materials calculations.