Topics

Compression of Spin-Adapted Multi-Configurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems.

07:00 EST 13th February 2020 | BioPortfolio

Summary of "Compression of Spin-Adapted Multi-Configurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems."

We present a protocol based on unitary transformations of molecular orbitals to reduce the number of non-vanishing coefficients of spin-adapted configuration interaction expansions. Methods that exploit the sparsity of the Hamiltonian matrix and compactness of its eigensolutions, such as the FCIQMC algorithm in its spin-adapted implementation, are well suited to this protocol. The wave function compression resulting from this approach is particularly attractive for anti-ferromagnetically coupled polynuclear spin systems, such as transition metal cubanes in bio-catalysis, and Mott and charge-transfer insulators in solid state physics. Active space configuration interaction calculations on N2 and CN- at various bond lengths, the stretched square N4 compounds, the chromium dimer, and a [FeS] model system are presented as a proof-of-concept. For the Cr case large and intermediate bond distances are discussed, showing that the approach is effective in cases where static and dynamic correlation are equally important. The [FeS] case shows the general applicability of the method.

Affiliation

Journal Details

This article was published in the following journal.

Name: Journal of chemical theory and computation
ISSN: 1549-9626
Pages:

Links

DeepDyve research library

PubMed Articles [12115 Associated PubMed Articles listed on BioPortfolio]

Orbital Entanglement Analysis of Exchange-Coupled Systems.

A new tool for the interpretation of multiconfigurational wavefunctions representing the spin states of exchange-coupled transition metal complexes is introduced. Based on orbital entanglement measure...

Chiral Spin-Wave Velocities Induced by All-Garnet Interfacial Dzyaloshinskii-Moriya Interaction in Ultrathin Yttrium Iron Garnet Films.

Spin waves can probe the Dzyaloshinskii-Moriya interaction (DMI), which gives rise to topological spin textures, such as skyrmions. However, the DMI has not yet been reported in yttrium iron garnet (Y...

Orbital Hybridization in Modern Valence Bond Wave Functions: Methane, Ethylene and Acetylene.

The concept of hybrid orbitals is one of the key theoretical concepts used by chemists to explain the structures and other properties of molecules. Recent work by Shaik et al. and Xu et al. found that...

Self-calibrating wave-encoded 3D turbo spin echo imaging using subspace model based autofocusing.

To develop a self-calibrating approach for the estimation of wave point spread function (PSF) and coil sensitivities from the subsampled wave-encoded k-space, and evaluate its performance for wave-enc...

Spin-Wave Multiplexed Atom-Cavity Electrodynamics.

We introduce multiplexed atom-cavity quantum electrodynamics with an atomic ensemble coupled to a single optical cavity mode. Multiple Raman dressing beams establish cavity-coupled spin-wave excitatio...

Clinical Trials [6461 Associated Clinical Trials listed on BioPortfolio]

Interpretation of Health News Items Reporting Results of Randomized Controlled Trials With or Without Spin by French-speaking Patients

The main objective of this study is to compare the interpretation of health news items reporting results of randomized controlled trials (RCTs) with or without spin (i.e., distortion of re...

Interpretation of Health News Items Reporting Results of Randomized Controlled Trials With or Without Spin by English-speaking Patients

The main objective of this study is to compare the interpretation of health news items reporting results of randomized controlled trials (RCTs) with or without spin (i.e., distortion of re...

Interpretation of Health News Items Reporting Results of Randomized Controlled Trials With or Without Spin by French-speaking Population

The main objective of this study is to compare the interpretation of health news items reporting results of randomized controlled trials (RCTs) with or without spin (i.e., distortion of re...

Interpretation of Health News Items Reporting Results of Randomized Controlled Trials With or Without Spin by English-speaking Population

The main objective of this study is to compare the interpretation of health news items reporting results of randomized controlled trials (RCTs) with or without spin (i.e., distortion of re...

Regional Citrate Anticoagulation in Plasma Exchange Treatment

The investigators want to compare the efficacy of plasma exchange treatment with using two different citrates ( 4% and 15% ) as anticoagulants in plasma exchange treatment. The efficacy o...

Medical and Biotech [MESH] Definitions

A technique for detecting short-lived reactive FREE RADICALS in biological systems by providing a nitrone or nitrose compound for an addition reaction to occur which produces an ELECTRON SPIN RESONANCE SPECTROSCOPY-detectable aminoxyl radical. In spin trapping, the compound trapping the radical is called the spin trap and the addition product of the radical is identified as the spin adduct. (Free Rad Res Comm 1990;9(3-6):163)

Molecules which contain an atom or a group of atoms exhibiting an unpaired electron spin that can be detected by electron spin resonance spectroscopy and can be bonded to another molecule. (McGraw-Hill Dictionary of Chemical and Technical Terms, 4th ed)

Tight coverings for the foot and leg that are worn to aid circulation in the legs and prevent the formation of EDEMA and DEEP VEIN THROMBOSIS. PNEUMATIC COMPRESSION STOCKINGS serve a similar purpose especially for bedridden patients and following surgery.

High molecular weight, insoluble polymers which contain functional groups that are capable of undergoing exchange reactions (ION EXCHANGE) with either cations or anions.

A Rho guanine nucleotide exchange factor that consists of two pleckstrin homology domains flanking central Ras-binding, Dbl-homology (DH) and PDZ domains. It stimulates GTP-GDP exchange of rho-like GTPases such as RAC1 PROTEIN; CDC42 PROTEIN; and RHOA PROTEIN, and functions to link extracellular signals to remodeling of the CYTOSKELETON for CELL ADHESION and CELL MOVEMENT.

Quick Search


DeepDyve research library

Searches Linking to this Article