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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Orbitals are the areas outside of the atomic nucleus where electrons are most likely to reside. They are characterized by different energy levels, shapes, and three-dimensional orientations. The location of electrons is described most generally by a shell or principal energy level, then by a subshell within each shell, and finally, by individual orbitals found within the subshells.
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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
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BDF: A relativistic electronic structure program package.

Yong Zhang1, Bingbing Suo2, Zikuan Wang3

  • 1Qingdao Institute for Theoretical and Computational Sciences, Shandong University, Qingdao, Shandong 266237, People's Republic of China.

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|February 17, 2020
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Summary
This summary is machine-generated.

The Beijing Density Functional (BDF) package offers advanced relativistic quantum chemistry methods for heavy elements and includes wave function-based approaches for strongly correlated systems. It provides unique tools for electronic structure calculations and property predictions.

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Area of Science:

  • Quantum Chemistry
  • Computational Physics
  • Materials Science

Background:

  • The Beijing Density Functional (BDF) program package is a versatile platform for theoretical and methodological advancements.
  • It specializes in relativistic quantum chemical methods crucial for studying atoms, molecules, and solids with heavy elements.

Purpose of the Study:

  • To present the comprehensive capabilities of the BDF program package.
  • To highlight its advanced features in relativistic quantum chemistry and wave function-based methods.

Main Methods:

  • Relativistic quantum chemical methods, including various Hamiltonians combined with density functional theory (DFT).
  • Time-dependent and static density functional linear response theories for excited states and properties.
  • Wave function-based correlation methods such as multireference configuration interaction and coupled-cluster for strongly correlated systems.

Main Results:

  • BDF supports a wide spectrum of relativistic Hamiltonians and DFT combinations for ground and excited electronic states.
  • It incorporates advanced wave function methods for strongly correlated electron systems.
  • Includes unique features like maximum occupation method for excited states and efficient orbital localization.

Conclusions:

  • The BDF package is a powerful and comprehensive tool for advanced electronic structure calculations.
  • It facilitates research in relativistic quantum chemistry, strongly correlated systems, and materials science.