Quantum dynamics via mobile basis sets: The Dirac variational principle

1992 ◽  
Vol 96 (6) ◽  
pp. 4266-4271 ◽  
Author(s):  
D. Hsu ◽  
D. F. Coker
Keyword(s):  
Variational Principle ◽  
Quantum Dynamics ◽  
Basis Sets

Optimization of width parameters for quantum dynamics with frozen Gaussian basis sets

2010 ◽  
Vol 370 (1-3) ◽  
pp. 70-77 ◽  
Author(s):  
Alexis L. Thompson ◽  
Chutintorn Punwong ◽  
Todd J. Martínez
Keyword(s):  
Quantum Dynamics ◽  
Basis Sets ◽  
Gaussian Basis Sets

scholarly journals Quantum Dynamics with Short-Time Trajectories and Minimal Adaptive Basis Sets

2017 ◽  
Vol 13 (7) ◽  
pp. 3085-3096 ◽  
Author(s):  
Maximilian A. C. Saller ◽  
Scott Habershon
Keyword(s):  
Quantum Dynamics ◽  
Basis Sets ◽  
Short Time

scholarly journals An efficient quantum algorithm for the time evolution of parameterized circuits

Quantum ◽  
2021 ◽  
Vol 5 ◽  
pp. 512
Author(s):  
Stefano Barison ◽  
Filippo Vicentini ◽  
Giuseppe Carleo
Keyword(s):  
Variational Principle ◽  
Time Evolution ◽  
Quantum Dynamics ◽  
Quantum Algorithm ◽  
Quantum Systems ◽  
Small Time ◽  
Quantum Circuits ◽  
Time Step ◽  
Optimal Linear ◽  
Global Nature

We introduce a novel hybrid algorithm to simulate the real-time evolution of quantum systems using parameterized quantum circuits. The method, named "projected – Variational Quantum Dynamics" (p-VQD) realizes an iterative, global projection of the exact time evolution onto the parameterized manifold. In the small time-step limit, this is equivalent to the McLachlan's variational principle. Our approach is efficient in the sense that it exhibits an optimal linear scaling with the total number of variational parameters. Furthermore, it is global in the sense that it uses the variational principle to optimize all parameters at once. The global nature of our approach then significantly extends the scope of existing efficient variational methods, that instead typically rely on the iterative optimization of a restricted subset of variational parameters. Through numerical experiments, we also show that our approach is particularly advantageous over existing global optimization algorithms based on the time-dependent variational principle that, due to a demanding quadratic scaling with parameter numbers, are unsuitable for large parameterized quantum circuits.

A new potential energy surface of the OH2+ system and state-to-state quantum dynamics studies of the O+ + H2 reaction

2018 ◽  
Vol 20 (2) ◽  
pp. 1039-1050 ◽  
Author(s):  
Wentao Li ◽  
Jiuchuang Yuan ◽  
Meiling Yuan ◽  
Yong Zhang ◽  
Minghai Yao ◽  
...  
Keyword(s):  
Neural Network ◽  
Potential Energy ◽  
Potential Energy Surface ◽  
Configuration Interaction ◽  
Quantum Dynamics ◽  
Energy Surface ◽  
Basis Sets ◽  
Interaction Method ◽  
Configuration Interaction Method ◽  
Network Method

A new global potential energy surface of the O+ + H2 system was constructed with neural network method, using about 63000 ab initio points, which were calculated by employing the multi-reference configuration interaction method with aug-cc-pVTZ and aug-cc-pVQZ basis sets.

scholarly journals Feynman's clock, a new variational principle, and parallel-in-time quantum dynamics

2013 ◽  
Vol 110 (41) ◽  
pp. E3901-E3909 ◽  
Author(s):  
J. R. McClean ◽  
J. A. Parkhill ◽  
A. Aspuru-Guzik
Keyword(s):  
Variational Principle ◽  
Quantum Dynamics ◽  
Time Quantum
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