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Related Concept Videos

Diamagnetism01:26

Diamagnetism

2.4K
Materials consisting of paired electrons have zero net magnetic moments. However, when these materials are placed under an external magnetic field, the moments opposite to the field are induced. Such materials are called diamagnets. Diamagnetism is the response of the diamagnets when placed in an external magnetic field.
Diamagnetism was discovered by Anton Brugmans in 1778 when he observed that bismuth gets repelled by magnetic fields, thus theorizing that diamagnets get repelled by magnets....
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Paramagnetism01:30

Paramagnetism

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Paramagnets are materials with unpaired electrons that possess a finite magnetic moment. In the absence of a magnetic field, these moments are randomly oriented, and thus the net moment is zero. Under an external field, a torque acting on the moments tends to align them along the field's direction. However, the random thermal motion of electrons produces a torque opposite to the external field and tries to disorient the moments. These two competing effects align only a few moments along the...
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Potential Due to a Magnetized Object01:24

Potential Due to a Magnetized Object

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Magnetic dipoles in magnetic materials are aligned when placed under an external magnetic field. For paramagnets and ferromagnets, dipole alignment occurs in the direction of the magnetic field. However, the dipoles align opposite to the field in the case of diamagnets. This state of magnetic polarization due to the external field is called magnetization. Magnetization is defined as the dipole moment per unit volume. It plays a similar role to polarization in electrostatics.
The vector...
263
Magnetic Susceptibility and Permeability01:31

Magnetic Susceptibility and Permeability

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In linear magnetic materials, like paramagnets and diamagnets, magnetization is proportional to the magnetic field intensity. The constant of proportionality, a dimensionless number, is called magnetic susceptibility. The value of the susceptibility depends on the type of material.
When diamagnetic materials are placed under an external magnetic field, the moments opposite to the field are induced. Hence, the susceptibility for diamagnets has a minimal negative value of 10-5–10-6. Since...
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Ferromagnetism01:31

Ferromagnetism

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Materials like iron, nickel, and cobalt consist of magnetic domains, within which the magnetic dipoles are arranged parallel to each other. The magnetic dipoles are rigidly aligned in the same direction within a domain by quantum mechanical coupling among the atoms. This coupling is so strong that even thermal agitation at room temperature cannot break it. The result is that each domain has a net dipole moment. However, some materials have weaker coupling, and are ferromagnetic at lower...
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Magnetic Vector Potential01:15

Magnetic Vector Potential

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In electrostatics, the electric field can be written as the negative gradient of the potential. In magnetostatics, the zero divergence of the magnetic field ensures that the magnetic field can be expressed as the curl of a vector potential. This potential is known as the magnetic vector potential.
Consider an ideal solenoid with n turns per unit length and radius R. If I is the current through the solenoid, the magnetic field inside the solenoid is expressed as the product of vacuum...
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Related Experiment Video

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Paramagnetic Relaxation Enhancement for Detecting and Characterizing Self-Associations of Intrinsically Disordered Proteins
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Density-matrix embedding based multi-reference perturbation theory approach to single-ion magnets.

Zhebin Guan1, Hong Jiang1

  • 1Beijing National Laboratory for Molecular Sciences, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

The Journal of Chemical Physics
|June 11, 2025
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Summary
This summary is machine-generated.

Density-matrix embedding theory (DMET) combined with NEVPT2 (DMET + NEVPT2) accurately calculates magnetic anisotropy in single-ion magnets. This method significantly reduces computational cost, enabling advanced studies of magnetic properties.

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Area of Science:

  • Computational Chemistry
  • Quantum Mechanics
  • Materials Science

Background:

  • Multi-configurational wave-function theory (MC-WFT), specifically CASSCF-SO, is crucial for understanding single-ion magnets (SIMs).
  • High computational costs limit the application of CASSCF-SO to complex SIM structures.
  • Density-matrix embedding theory (DMET) offers a rigorous framework to combine low-level and high-level quantum chemistry methods.

Purpose of the Study:

  • To extend the DMET framework by incorporating dynamic correlation using second-order n-electron valence perturbation theory (NEVPT2), creating DMET + NEVPT2.
  • To benchmark the accuracy of DMET + NEVPT2 for calculating molecular magnetic anisotropy in transition metal complexes.
  • To assess the computational efficiency and scalability of the new DMET + NEVPT2 method.

Main Methods:

  • Development and application of the Density-matrix embedding theory (DMET) framework.
  • Inclusion of dynamic correlation via second-order n-electron valence perturbation theory (NEVPT2) on top of CASSCF.
  • Benchmarking against all-electron calculations for molecular magnetic anisotropy in transition metal complexes.

Main Results:

  • DMET + NEVPT2 yields results highly comparable to computationally expensive all-electron treatments.
  • The accuracy of DMET + NEVPT2 can be systematically improved by increasing the size of the central cluster.
  • Significant reduction in computational cost is achieved due to DMET's orbital reduction.

Conclusions:

  • DMET + NEVPT2 effectively captures dynamic correlation essential for magnetic anisotropy in SIMs.
  • This method provides a computationally efficient pathway for high-accuracy ab initio spin-phonon relaxation studies.
  • The developed approach facilitates high-throughput computations for SIMs.