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Related Concept Videos

Atomic Orbitals02:44

Atomic Orbitals

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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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π Electron Effects on Chemical Shift: Overview01:27

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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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The mathematical expression known as the wave function, ψ, contains information about each orbital and the wavelike properties of electrons in an isolated atom. When atoms are bound together in a molecule, the wave functions combine to produce new mathematical descriptions that have different shapes. This process of combining the wave functions for atomic orbitals is called hybridization and is mathematically accomplished by the linear combination of atomic orbitals. The new orbitals that...
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Hybridization of Atomic Orbitals II03:35

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sp3d and sp3d 2 Hybridization
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Electronic Structure of Atoms02:28

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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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The Energies of Atomic Orbitals03:21

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In an atom, the negatively charged electrons are attracted to the positively charged nucleus. In a multielectron atom, electron-electron repulsions are also observed. The attractive and repulsive forces are dependent on the distance between the particles, as well as the sign and magnitude of the charges on the individual particles. When the charges on the particles are opposite, they attract each other. If both particles have the same charge, they repel each other.
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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OpenQP: A Quantum Chemical Platform Featuring MRSF-TDDFT with an Emphasis on Open-Source Ecosystem.

Vladimir Mironov1, Konstantin Komarov2, Jingbai Li3

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|October 30, 2024
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OpenQP is a new open-source quantum chemistry library enhancing sustainability and interoperability. It introduces advanced modules like mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) for broader applications.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Sustainable Software Development

Background:

  • Computational chemistry faces challenges in sustainability and interoperability.
  • Existing quantum chemical software often lacks flexibility and modularity.

Purpose of the Study:

  • To introduce OpenQP, an open-source quantum chemistry library designed to address sustainability and interoperability.
  • To provide a modular platform for various quantum chemical theories and facilitate third-party integration.

Main Methods:

  • Development of autonomous modules for quantum chemical calculations (HF, DFT, TDDFT, SF-TDDFT, MRSF-TDDFT).
  • Implementation of innovative mixed-reference spin-flip time-dependent density functional theory (MRSF-TDDFT) with custom functionals.
  • Optimization for parallel execution using BLAS and LAPACK for high performance.
  • Development of a Python wrapper (PyOQP) for geometry optimization and other advanced calculations.

Main Results:

  • OpenQP offers a flexible and interoperable platform for quantum chemistry.
  • The inclusion of MRSF-TDDFT significantly expands the applicability of DFT and TDDFT.
  • PyOQP enables prototyping and complex calculations by integrating OpenQP modules with third-party libraries.

Conclusions:

  • OpenQP enhances the sustainability and interoperability of quantum chemical software.
  • It aligns with modern high-performance scientific software development trends.
  • OpenQP is a crucial platform for advancing quantum theories like MRSF-TDDFT.