New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes

Name: New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes
Brand: Academic Press
Price: 175.0 EUR
Availability: OnlineOnly

Academic Press

Published on 28. September 2021

352 pages

E-Book

ePUB with digital watermarking

System requirements

978-0-12-823547-8 (ISBN)

€175.00incl. 7% vat

System requirements

for ePUB with digital watermarking

E-Book Single Licence

Available for download

Description

More details

Other editions

Persons

Content

Intro
New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes
Copyright
Contents
Contributors
Preface
Acknowledgment
Chapter One: On interpretations of quantum mechanics and a novel nonrepresentational framework
1. Introduction
2. Subjective and realist interpretations of quantum mechanics
2.1. The Copenhagen interpretation
2.2. Realist interpretations
2.3. Popper´s Theses
2.4. Bunge´s interpretation
2.5. Some comments on the application of quantum mechanics to consciousness
2.6. Some final comments on interpretations
3. A nonrepresentational framework for quantum mechanics
3.1. Quantum states and their material linkups
3.2. Towards a laboratory space quantum physics
3.3. Entanglement/disentanglement: q-events
3.4. Entanglement: A condition to open (close) q-systems for energy exchanges
3.5. Recording and irreversibility
3.6. Quantum photonic states physics and the brain
4. Discussion
References
Chapter Two: Molecular properties from the explicitly connected expressions of the response functions within the coupled- ...
1. Introduction
1.1. Molecular properties
1.2. Coupled cluster theory
1.3. Response functions
2. Explicitly connected expansion of an observable´s average value
2.1. MBPT expansion
2.2. Expansion in powers of T
2.3. CC3 approximation to the ground-state average value
2.4. Ground-state two-particle density matrix cumulant
3. Time-independent coupled cluster theory of the polarization propagator
3.1. MBPT expansion
3.2. Expansion in powers of T
3.3. First-order density matrix cumulant
3.4. Transition moments from ground to excited states
4. Quadratic response function
4.1. Transition moments between excited states
5. Summary
Acknowledgments
References
Chapter Three: Spin-adapted selected configuration interaction in a determinant basis
1. Introduction
2. Many-particle basis representations
3. Algorithm
3.1. Identification of the configurations
3.2. Generating all the determinants associated with a configuration
3.3. Further optimizations
3.4. Reduction of the memory requirements
4. Numerical tests
4.1. Avoided crossing of LiF
4.2. Dissociation of N2
5. Conclusion
Acknowledgments
References
Chapter Four: Principal domains in F12 explicitly correlated theory
1. Introduction
2. Notation
3. MP2-F12 theory
4. PNOs and X-PNOs
4.1. PNOs
4.2. PNOs in F12 theory
4.3. X-PNOs
5. OSVs and OSXs as pre-PNOs
6. PAOs and CA-PAOs
7. PAO and X-PAO principal domains
8. Numerical thresholds
9. Performance
10. Conclusions
References
Chapter Five: Ionization potentials and electron affinity of oganesson with relativistic coupled cluster method
1. Introduction
2. Methods and computational details
3. Results and discussion
3.1. Basis set effects
3.2. Electron correlation and other corrections
3.3. Uncertainties
3.4. Final values
4. Conclusions
Acknowledgments
References
Chapter Six: Fock space coupled-cluster method for potential energy curves of KH and its cation
1. Introduction
2. Computational details
3. Results and discussion
3.1. KH molecule
3.2. KH ion
4. Conclusions
Acknowledgments
References
Chapter Seven: Anharmonic force field from coupled-cluster methods and accurate computation of infrared spectra
1. Introduction
2. Theoretical approach
2.1. Coupled-cluster analytic gradients
2.2. Anharmonic corrections
2.3. Finite differences based on analytic gradients
3. INFRARED software
4. Results and discussion
4.1. Small set
4.2. Medium set
4.3. Large set
5. Conclusions
Supplementary material for this work is available to readers
Acknowledgments
References
Chapter Eight: Quantum Monte Carlo with ground-state input to investigate platinum-doped aluminum catalyst: H2 production ...
1. Introduction
2. Methods
2.0.1. Generic Jastrow factor
2.1. Note on the frozen-core approximation used
3. Results
3.1. Bond-breaking and formation mimicked by three-body Jastrow terms
3.2. Application to Pt-doped Al(111) catalysts and their potential for selective hydrogen production by water addition to ...
3.3. Compensating single-determinant input: Adjustment of three-body explicit correlation terms in generic Jastrow factors
4. Discussion
5. Conclusion
Acknowledgments
Appendix
References
Chapter Nine: High-precision Hy-CI and E-Hy-CI studies of atomic and molecular properties
1. Introduction
1.1. Importance of the cusp in the wave function
2. High-precision methodology
3. The Hy-CI methodology
3.1. One rij per term
3.2. The integrals
3.3. Math and computational science issues
4. The Hy-CI atomic calculations
4.1. He atom
4.2. Li atom
4.3. Be atom
4.4. B atom
5. E-Hy-CI atomic calculations
6. Hy-CI molecular calculations
6.1. High-precision calculation of the H2 bond dissociation energy
6.2. Mathematical techniques for molecular calculations
6.3. Summary
Acknowledgments
References
Chapter Ten: Are B functions with nonintegral orders a computationally useful basis set?
1. Introduction
2. Early history of B functions
3. Addition theorems of reduced Bessel functions
4. Addition theorems of nonscalar B functions
5. Convolution-type integrals and Fourier transformation
6. Outlook
References
Chapter Eleven: Generalized Sturmian Functions in prolate spheroidal coordinates: Continuum states
1. Introduction
2. Generalized Sturmian Functions method
2.1. Prolate coordinates and the Schrödinger equation
2.2. Sturmian approach
2.2.1. Angular
2.2.2. Radial
2.2.3. Numerical procedure
3. Results
3.1. Continuum states
3.2. Photoionization cross section
4. Summary
Acknowledgments
References
Chapter Twelve: Accurate Born-Oppenheimer potentials for excited Sigma states of the hydrogen molecule
1. Introduction
2. Method
3. Results and discussion
4. Conclusions
Supplementary material
Acknowledgments
References
Chapter Thirteen: Quantum mechanics/extremely localized molecular orbital embedding technique: Theoretical foundations an ...
1. Introduction
2. Theory
3. Computational details
4. Results and discussion
4.1. Basis set dependence
4.2. Computational cost
5. Conclusions and perspectives
Acknowledgments
References
Chapter Fourteen: Multicenter integrals involving complex Gaussian-type functions
1. Introduction
2. Analytical evaluation of transition matrix elements
2.1. Spherical Gaussian-type functions
2.1.1. Special case: ni = 0
2.1.2. General case: ni 0
2.2. Cartesian Gaussian-type functions
3. Numerical illustration
4. Conclusions
References
Chapter Fifteen: Time-dependent DFT calculations of the dipole moment and polarizability for excited states
1. Introduction
2. Methodology
3. Results
4. Conclusions
Acknowledgments
References
Index

System requirements

Save as PDF Copy link into clipboard

Schweitzer Fachinformationen

New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes

Description

More details

Other editions

Additional editions

Persons

Content

System requirements