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|a Annual reports in computational chemistry.
|n Volume 17 /
|c edited by David A. Dixon.
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| 260 |
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|a Amsterdam :
|b Elsevier,
|c 2021.
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| 300 |
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|a 1 online resource (286 pages)
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|a Intro -- Annual Reports in Computational Chemistry -- Copyright -- Contents -- Contributors -- Preface -- Section A: Quantum Chemistry -- Methodology -- Chapter One: On the analytical evaluation of the pressure for the extreme-pressure polarizable continuum model (XP-PCM) ... -- 1. Introduction -- 2. The XP-PCM theory: Electronic energy, cavity step function -- 3. The pressure: An analytical theory -- 4. Compressed neon, argon, krypton atoms: The pressure and the confinement of the electron distribution
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| 505 |
8 |
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|a 2.3. The state-of-the-art implementation and software development toward scalable simulations -- 3. Recent applications -- 4. Potential future applications -- 4.1. Quantum transport -- 4.2. Double ionization and double electron attachment -- 4.3. Fingerprint spectroscopy -- 5. Conclusion -- Acknowledgments -- References -- Chapter Three: Relativistic quantum theory and algorithms: A toolbox for modeling many-fermion systems in different scenarios -- 1. Introduction -- 2. Wavefunction calculation within the mean field approximation -- 2.1. The Dirac-Hartree-Fock method
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| 505 |
8 |
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|a 2.2. Rotational invariant systems -- 2.2.1. Coulomb and Yukawa potentials -- 2.3. Computational methods for spherically symmetric systems -- 3. Methods for polycentric, nonspherically symmetric, nonperiodic systems -- 3.1. Gaussian functions -- 3.2. Mono-electronic integrals -- 3.3. Green�s function matrix elements -- 3.4. The two-step recurrence relation of Gm(x) -- 3.5. Bi-electronic integrals -- 4. Radial functions and Gaussian basis set at work: Application to the electronic structure calculation of heavy-element ...
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| 500 |
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|a 6. Electron elastic cross section in liquid water.
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| 588 |
0 |
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|a Print version record.
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| 650 |
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|a Chemistry
|x Data processing.
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| 650 |
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|a Chemistry
|x Computer simulation.
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2 |
|a Cheminformatics
|0 (DNLM)D000080911
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|a Chimio-informatique.
|0 (CaQQLa)201-0422426
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6 |
|a Chimie
|0 (CaQQLa)201-0006068
|x Simulation par ordinateur.
|0 (CaQQLa)201-0379159
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| 650 |
|
7 |
|a Chemistry
|x Computer simulation
|2 fast
|0 (OCoLC)fst00853363
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| 650 |
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|a Chemistry
|x Data processing
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|0 (OCoLC)fst00853366
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| 700 |
1 |
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|a Dixon, David A.
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| 776 |
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|i Print version:
|a Dixon, David A.
|t Annual Reports in Computational Chemistry.
|d San Diego : Elsevier, �2021
|z 9780128245835
|
| 776 |
0 |
8 |
|i Print version:
|t Annual reports in computational chemistry. Volume 17
|z 9780128245835
|w (OCoLC)1263809300
|
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|u https://sciencedirect.uam.elogim.com/science/bookseries/15741400/17
|z Texto completo
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8 |
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|6 505-00/(S
|a 4.1. Au and W atoms from relativistic HF using radial grids and Gaussian function basis sets -- 4.2. The WAu12 superatomic system -- 5. Application to the β-decay of heavy atoms -- 5.1. General theory of β-decay -- 5.2. Ab-initio calculation of the hadronic and leptonic currents -- 5.2.1. Leptonic current -- 5.2.1.1. Neutrino wavefunction -- 5.2.1.2. Electron (corrected) wavefunction -- 5.2.2. Hadronic current -- 5.2.2.1. Neutron and proton wavefunction calculations -- 5.3. Test cases: The β-decay spectra of Sr -- 5.4. β-Decay in astrophysical scenarios: The case of Cs
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| 880 |
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|6 505-00/(S
|a 4.1. The compression of electron density Deltaρ(p): A first-order perturbation analysis -- 5. Conclusions -- Acknowledgments -- References -- Chapter Two: Coupled cluster Green�s function: Past, present, and future -- 1. Introduction -- 1.1. Quantum Green�s function method and its convolution with the wavefunction -- 1.2. Coupled cluster Green�s function, early work and recent development -- 2. Theoretical foundation and numerical approaches -- 2.1. CCGF theory -- 2.2. Numerical approaches for computing CCGF
|
