- Learning on-top: Regressing the on-top pair density for real-space visualization of electron correlation
2020/10/31 by Alberto Fabrizio, Ksenia R. Briling, David D. Girardier +1 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Ab initio #Advanced Chemical Physics Studies #Basis (linear algebra) #Density functional theory #Electron #Electron density #Electronic correlation #Machine Learning in Materials Science #Metric (unit) #Molecular spectroscopy and chirality #Visualization #Wave function
- Electronic structure theory of the superheavy elements
2015/07/04 by Ephraim Eliav, S. Fritzsche, Stephan Fritzsche +1 · 2 citations
Chemistry · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic theory #Chemistry #Coulomb #Coupled cluster #Electron #Electronic correlation #Electronic structure #Extrapolation #Hamiltonian (control theory) #Mathematics #Molecule #Nuclear physics research studies #Physics #Quantum mechanics #Relativistic quantum chemistry #Statistical physics #Theoretical physics #Theory of relativity
- Electron-electron and electron-phonon correlation effects on the finite-temperature electronic and optical properties of zinc-blende GaN
2013/10/08 by Hiroki Kawai, Koichi Yamashita, Elena Cannuccia +1 · 1 citation
Engineering · Physics and Astronomy · #Absorption (acoustics) #Absorption spectroscopy #Atomic physics #Condensed matter physics #Electron #Electronic correlation #GaN-based semiconductor devices and materials #Materials science #Metal and Thin Film Mechanics #Optics #Phonon #Physics #Quantum mechanics #Semiconductor materials and devices #Spectral line #cond-mat.mtrl-sci
- Quasiparticle Bands in Cuprates by Quantum-Chemical Methods: Towards anAb InitioDescription of Strong Electron Correlations
2007/07/31 by Liviu Hozoi, L. Hozoi, M. S. Laad +1 · 1 citation
Materials Science · Physics and Astronomy · #Ab initio #Ab initio quantum chemistry methods #Advanced Condensed Matter Physics #Angle-resolved photoemission spectroscopy #Condensed matter physics #Cuprate #Doping #Electron #Electronic band structure #Electronic correlation #Electronic structure #Fermi surface #Magnetic and transport properties of perovskites and related materials #Mott insulator #Physics #Physics of Superconductivity and Magnetism #Quantum mechanics #Quasiparticle #Renormalization #Strongly correlated material #Superconductivity #cond-mat.str-el #cond-mat.supr-con
- Is E112 a relatively inert element? Benchmark relativistic correlation study of spectroscopic constants in E112H and its cation
2005/08/31 by N. S. Mosyagin, T. A. Isaev, А. В. Титов +1 · 3 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Angstrom #Atomic and Molecular Physics #Atomic physics #Bond-dissociation energy #Chemistry #Crystallography #Dissociation (chemistry) #Electronic correlation #Ground state #Molecular Spectroscopy and Structure #Molecule #Physical chemistry #Physics #Quantum mechanics #Relativistic quantum chemistry #Scalar (mathematics) #physics.chem-ph #physics.comp-ph
- Spin−Orbit and Relativistic Effects on Structures and Stabilities of Group 17 Fluorides EF3 (E = I, At, and Element 117): Relativity Induced Stability for the D3h Structure of (117)F3
2003/01/18 by Cheolbeom Bae, Young‐Kyu Han, Yoon Sup Lee · 2 citations
Chemistry · Physics and Astronomy · Chemical Engineering · #Inorganic Fluorides and Related Compounds #Advanced Chemical Physics Studies #Ammonia Synthesis and Nitrogen Reduction #Relativistic quantum chemistry #Bond length #Scalar (mathematics) #Atomic physics #Electron #Molecular geometry #Ionic bonding #Valence electron #Physics #Chemistry #Spin–orbit interaction #Spin (aerodynamics) #Molecular vibration #Electronic correlation #Molecule #Molecular physics #Condensed matter physics #Ion #Quantum mechanics #Geometry #Thermodynamics
- Relativistic coupled-cluster static dipole polarizabilities of the alkali metals from Li to element 119
1999/10/01 by Ivan S. Lim, Markus Pernpointner, Michael Seth +4 · 3 citations
Physics and Astronomy · Chemistry · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Inorganic Fluorides and Related Compounds #Physics #Polarizability #Relativistic quantum chemistry #Dipole #Atomic physics #Coupled cluster #Hamiltonian (control theory) #Electronic correlation #Ionization #Alkali metal #Cluster (spacecraft) #Electron #Ion #Quantum mechanics
- Element 118: The First Rare Gas with an Electron Affinity
1996/12/30 by Ephraim Eliav, Uzi Kaldor, Yasuyuki Ishikawa +1 · 9 citations
Physics and Astronomy · Chemistry · Mathematics · #Advanced Chemical Physics Studies #Inorganic Fluorides and Related Compounds #Atomic and Molecular Physics #Physics #Electron affinity (data page) #Electron #Hamiltonian (control theory) #Atomic physics #Atomic orbital #Coulomb #Electronic correlation #Basis set #Relativistic quantum chemistry #Gaussian #Coupled cluster #Atom (system on chip) #Quantum mechanics #Molecule #Mathematics
- Ground State Electron Configuration of Rutherfordium: Role of Dynamic Correlation
1995/02/13 by Ephraim Eliav, Uzi Kaldor, Yasuyuki Ishikawa · 7 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Physics #Atomic orbital #Atomic physics #Basis set #Configuration interaction #Coulomb #Coupled cluster #Electron #Electronic correlation #Excited state #Gaussian #Ground state #Hamiltonian (control theory) #Inorganic Chemistry and Materials #Molecule #Physics #Quantum mechanics