Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media

2010 ◽  
Vol 114 (25) ◽  
pp. 6757-6765 ◽  
Author(s):  
Matthias Ruckenbauer ◽  
Mario Barbatti ◽  
Thomas Müller ◽  
Hans Lischka
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Excited State Dynamics ◽  
Mechanical Methods

scholarly journals A Review on Combination of Ab Initio Molecular Dynamics and NMR Parameters Calculations

2021 ◽  
Vol 22 (9) ◽  
pp. 4378
Author(s):  
Anna Helena Mazurek ◽  
Łukasz Szeleszczuk ◽  
Dariusz Maciej Pisklak
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Small Amplitude ◽  
Ab Initio Molecular Dynamics ◽  
Quantum Mechanical ◽  
Time Step ◽  
Noticeable Effect ◽  
Nmr Parameters ◽  
Mechanical Methods ◽  
Simulation Time

This review focuses on a combination of ab initio molecular dynamics (aiMD) and NMR parameters calculations using quantum mechanical methods. The advantages of such an approach in comparison to the commonly applied computations for the structures optimized at 0 K are presented. This article was designed as a convenient overview of the applied parameters such as the aiMD type, DFT functional, time step, or total simulation time, as well as examples of previously studied systems. From the analysis of the published works describing the applications of such combinations, it was concluded that including fast, small-amplitude motions through aiMD has a noticeable effect on the accuracy of NMR parameters calculations.

scholarly journals Ab Initio Quantum–Mechanical Predictions of Semiconducting Photocathode Materials

Micromachines ◽  
2021 ◽  
Vol 12 (9) ◽  
pp. 1002
Author(s):  
Caterina Cocchi ◽  
Holger-Dietrich Saßnick
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Particle Accelerator ◽  
Quantum Mechanical ◽  
Many Body ◽  
Computational Accuracy ◽  
Electron Sources ◽  
Mechanical Methods ◽  
The Status ◽  
Many Body Perturbation Theory

Ab initio quantum–mechanical methods are well-established tools for material characterization and discovery in many technological areas. Recently, state-of-the-art approaches based on density-functional theory and many-body perturbation theory were successfully applied to semiconducting alkali antimonides and tellurides, which are currently employed as photocathodes in particle accelerator facilities. The results of these studies have unveiled the potential of ab initio methods to complement experimental and technical efforts for the development of new, more efficient materials for vacuum electron sources. Concomitantly, these findings have revealed the need for theory to go beyond the status quo in order to face the challenges of modeling such complex systems and their properties in operando conditions. In this review, we summarize recent progress in the application of ab initio many-body methods to investigate photocathode materials, analyzing the merits and the limitations of the standard approaches with respect to the confronted scientific questions. In particular, we emphasize the necessary trade-off between computational accuracy and feasibility that is intrinsic to these studies, and propose possible routes to optimize it. We finally discuss novel schemes for computationally-aided material discovery that are suitable for the development of ultra-bright electron sources toward the incoming era of artificial intelligence.

Excited state dynamics in SO2. III. An ab initio quantum study of single- and multi-photon ionization

2014 ◽  
Vol 140 (20) ◽  
pp. 204303 ◽  
Author(s):  
Camille Lévêque ◽  
Horst Köppel ◽  
Richard Taïeb
Keyword(s):  
Excited State ◽  
Ab Initio ◽  
Excited State Dynamics ◽  
Photon Ionization
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