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The specific heat capacity of a substance refers to the energy required to increase the temperature of one gram of that substance by one degree Celcius. Specific heat capacity is often represented in calories (cal), grams (g), and degrees Celsius (oC), but can also be expressed in joules (J), kilograms (kg), and Kelvin (K), among other units.
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Fast semistochastic heat-bath configuration interaction.

Junhao Li1, Matthew Otten1, Adam A Holmes1

  • 1Laboratory of Atomic and Solid State Physics, Cornell University, Ithaca, New York 14853, USA.

The Journal of Chemical Physics
|December 12, 2018
PubMed
Summary
This summary is machine-generated.

This study details a fast semistochastic heat-bath configuration interaction (SHCI) method for solving the Schrödinger equation. The enhanced SHCI approach significantly increases the number of determinants, enabling highly accurate quantum chemistry calculations.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Theoretical Chemistry

Background:

  • Solving the many-body Schrödinger equation is computationally intensive.
  • Accurate quantum chemical calculations require large configuration interaction expansions.
  • Existing selected configuration interaction methods face scalability challenges.

Purpose of the Study:

  • To present a fast semistochastic heat-bath configuration interaction (SHCI) method.
  • To improve computational efficiency by eliminating bottlenecks in variational and perturbative steps.
  • To enable calculations with a significantly larger number of determinants.

Main Methods:

  • Developed a fast semistochastic heat-bath configuration interaction (SHCI) algorithm.
  • Optimized variational and perturbative steps of the SHCI method.
  • Implemented parallelization and efficient data structures like distributed hash tables.

Main Results:

  • The improved SHCI method includes two orders of magnitude more determinants than previous methods.
  • Calculated benchmark energy for chromium dimer using X2C relativistic Hamiltonian.
  • Largest calculation involved two billion Slater determinants and trillions of perturbative determinants with <10⁻⁵ Ha uncertainty.

Conclusions:

  • The enhanced SHCI method offers a significant advancement in solving the many-body Schrödinger equation.
  • This approach enables highly accurate quantum chemical calculations for complex systems.
  • The method provides a scalable and efficient tool for electronic structure calculations.