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Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density

Danny Schlüns1, Mirko Franchini2,3, Andreas W Götz4

  • 1Theoretische Organische Chemie, Organisch-Chemisches Institut and Center for Multiscale Theory and Computation, Westfälische Wilhelms-Universität Münster, Corrensstraße 40, Münster, 48149, Germany.

Journal of Computational Chemistry
|December 3, 2016
PubMed
Summary
This summary is machine-generated.

We introduce new analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) in ADF. The implementation accurately calculates equilibrium distances, showing promise for computational chemistry applications.

Keywords:
analytical gradientsgeometry optimizationsubsystem density functional theory

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Density-functional theory

Background:

  • Introduced analytical gradients for subsystem density-functional theory (sDFT) and frozen-density embedding (FDE) within the Amsterdam Density Functional (ADF) program.
  • Derived and discussed the underlying theory and expressions for various FDE and sDFT configurations.

Discussion:

  • The parallel implementation was numerically verified.
  • Geometry optimizations were performed using LDA/TF and PW91/PW91K functional combinations.
  • Results were compared against reference wave-function theory data.

Key Insights:

  • sDFT-LDA/TF demonstrated good accuracy for equilibrium distances (0.09 Å MAD) compared to reference methods.
  • sDFT-PW91/PW91K consistently yielded smaller equilibrium distances (0.23 Å MAD).
  • The new implementation's flexibility was showcased using an HCN-trimer system with diverse setups.

Outlook:

  • The enhanced implementation provides a versatile tool for accurate electronic structure calculations.
  • Further applications in studying complex molecular systems are anticipated.
  • Potential for improving the efficiency and accuracy of quantum chemical simulations.