scholarly journals Electronic Wavefunction Tiles

2020 ◽  
Vol 73 (8) ◽  
pp. 757
Author(s):  
Yu Liu ◽  
Terry J. Frankcombe ◽  
Timothy W. Schmidt
Keyword(s):  
Electronic Structure ◽  
Electron Correlation ◽  
Sampling Method ◽  
Quantum Double ◽  
Quantum Theories ◽  
Electronic Wavefunction ◽  
Electron Wavefunction ◽  
Bent Bonds

We review the pre-quantum theories of electronic structure of Lewis and Langmuir, and how this relates to the post-quantum double-quartet theory of Linnett. Linnett’s ideas are put on a firm theoretical footing through the emergence of the wavefunction tile: The 3N-dimensional repeating structure of the N-electron wavefunction. Wavefunction tiles calculated by the dynamic Voronoi Metropolis sampling method are reviewed, and new results are presented for bent bonds of cyclopropane, and electron correlation in Be-O-Be.

Role of electron correlation and long range magnetic order in the electronic structure of

2008 ◽  
Vol 403 (5-9) ◽  
pp. 1398-1400 ◽  
Author(s):  
Ravi Shankar Singh ◽  
V.R.R. Medicherla ◽  
Kalobaran Maiti
Keyword(s):  
Electronic Structure ◽  
Long Range ◽  
Electron Correlation ◽  
Magnetic Order ◽  
Range Magnetic Order ◽  
Long Range Magnetic Order

Molecular orbital theory of the electronic structure of organic molecules. 40. Structures and energies of C1-C3 carbocations including effects of electron correlation

1981 ◽  
Vol 103 (19) ◽  
pp. 5649-5657 ◽  
Author(s):  
Krishnan Raghavachari ◽  
Robert A. Whiteside ◽  
John A. Pople ◽  
Paul V. R. Schleyer
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Correlation ◽  
Organic Molecules ◽  
Molecular Orbital Theory ◽  
Orbital Theory

scholarly journals mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

2020 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Crucial Role ◽  
Electronic Wavefunction ◽  
Wavefunction Analysis

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

scholarly journals mwfn: A Strict, Concise and Extensible Format for Electronic Wavefunction Storage and Exchange

2021 ◽  
Author(s):  
Tian Lu ◽  
Qinxue Chen
Keyword(s):  
Electronic Structure ◽  
Quantum Chemistry ◽  
Crucial Role ◽  
Electronic Wavefunction ◽  
Wavefunction Analysis

Analysis of electronic wavefunction generated by quantum chemistry codes has crucial role in exploring nature of electronic structure and providing valuable information of chemical interest. A file containing wavefunction information is inevitably needed as a communicator between wavefunction analysis codes and quantum chemistry programs. There have been many available formats designed for recording wavefunction, such as .fch, .molden, .wfn, .wfx and so on, however they all have different flaws and thus bringing evident inconvenience for development of new wavefunction analysis codes. To overcome this problem, in this article we define a new format "mwfn" (acronym of "Multiwfn wavefunction file") for electronic wavefunction storage and exchange purposes. This format is strict, concise, extensible, and able to provide all kinds of information for common wavefunction analyses. Since the "mwfn" format fully eliminates all shortcomings of existing formats, we expect it will become a standard for recording wavefunction in the field of wavefunction analysis and quantum chemistry.<br>

Many-electron Systems and the Pauli Principle

2020 ◽  
pp. 109-127
Author(s):  
Jochen Autschbach
Keyword(s):  
Electron Spin ◽  
Electron Correlation ◽  
Slater Determinant ◽  
Pauli Principle ◽  
Spin Projection ◽  
Electron Systems ◽  
Quantum Hamiltonian ◽  
Oppenheimer Approximation ◽  
Set Up ◽  
Electron Wavefunction

It is shown how the quantum Hamiltonian for a general molecule is set up, using the ‘quantum recipe’ of chapter 3. In the most restrictive Born Oppenheimer approximation, the nuclei are held fixed and the Schrodinger equation (SE) is set up for the electrons only. The wavefunction depends on the positions and spin projections of all electrons. The electron spin projection is introduced heuristically as another two-valued electron degree of freedom. The electronic SE cannot be solved exactly, and (spin-) orbitals are introduced to construct an approximate wavefunction. The Pauli principle demands that a many-electron wavefunction is antisymmetric upon the exchange of electron labels, which leads to the construction of the approximate orbital-model wavefunction as a Slater determinant rather than a simple Hartree product. The orbital model wavefunction does not describe the Coulomb electron correlation, but it incorporates the (Fermi) correlation leading to the Pauli exclusion.

scholarly journals Electronic structure ofA4C60:Joint effect of electron correlation and vibronic interactions

1999 ◽  
Vol 59 (20) ◽  
pp. R12728-R12731 ◽  
Author(s):  
L. F. Chibotaru ◽  
A. Ceulemans ◽  
S. P. Cojocaru
Keyword(s):  
Electronic Structure ◽  
Electron Correlation ◽  
Joint Effect ◽  
Vibronic Interactions

Electronic Phase Transitions in F-electron Metals at High Pressures: Synchrotron X-ray Spectroscopic Studies on GD to 100 GPa

2008 ◽  
Vol 1104 ◽  
Author(s):  
Choong-Shik Yoo ◽  
Brian Maddox ◽  
Valentin Iota
Keyword(s):  
High Pressure ◽  
Electronic Structure ◽  
Phase Transitions ◽  
Electron Correlation ◽  
High Pressures ◽  
Spectroscopic Studies ◽  
Strong Electron ◽  
X Ray ◽  
Volume Collapse ◽  
Highly Correlated

AbstractUnusual phase transitions driven by electron correlation effects occur in many f-electron metals (lanthanides and actinides alike) from localized phases to itinerant phases at high pressures. The dramatic changes in atomic volumes and crystal structures associated with some of these transitions signify equally important changes in the underlying electronic structure of these correlated f-electron metals. Yet, the relationships among the crystal structure, electronic correlation and electronic structure in f-electron metals have not been well understood. In this study, utilizing recent advances in third-generation synchrotron x-ray spectroscopies and high-pressure diamond-anvil cell technologies, we describe the pressure-induced spectral changes across the volume collapse transition in Gd at 60 GPa and well above. The spectral results suggest that the f-electrons of high-pressure Gd phases are highly correlated even at 100 GPa – consistent with the Kondo volume collapse model and the recent experimental evidence of strong electron correlation of α-Ce.

Electronic structure of GaAs/AlGaAs quantum double rings in lateral electric field

2009 ◽  
Vol 7 (10) ◽  
pp. 882-885 ◽  
Author(s):  
Y. Yao Y. Yao ◽  
T. Ochiai T. Ochiai ◽  
T. Mano T. Mano ◽  
T. Kuroda T. Kuroda ◽  
T. Noda T. Noda ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Electric Field ◽  
Quantum Double ◽  
Lateral Electric Field
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