Reassessment of the ground state reaction by quantum chemistry methods

2001 ◽  
Vol 264 (2) ◽  
pp. 153-161 ◽  
Author(s):  
I Hadjebar ◽  
M Nait Achour ◽  
A Boucekkine ◽  
G Berthier
Keyword(s):  
Quantum Chemistry ◽  
Ground State

scholarly journals Algorithmic Error Mitigation Scheme for Current Quantum Processors

Quantum ◽  
2021 ◽  
Vol 5 ◽  
pp. 492
Author(s):  
Philippe Suchsland ◽  
Francesco Tacchino ◽  
Mark H. Fischer ◽  
Titus Neupert ◽  
Panagiotis Kl. Barkoutsos ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Ground State ◽  
State Of The Art ◽  
Quantum Algorithms ◽  
Quantum Circuit ◽  
Lanczos Method ◽  
Error Mitigation ◽  
Near Term ◽  
The Impact ◽  
Different Sources

We present a hardware agnostic error mitigation algorithm for near term quantum processors inspired by the classical Lanczos method. This technique can reduce the impact of different sources of noise at the sole cost of an increase in the number of measurements to be performed on the target quantum circuit, without additional experimental overhead. We demonstrate through numerical simulations and experiments on IBM Quantum hardware that the proposed scheme significantly increases the accuracy of cost functions evaluations within the framework of variational quantum algorithms, thus leading to improved ground-state calculations for quantum chemistry and physics problems beyond state-of-the-art results.

scholarly journals Variational Quantum Chemistry Programs in JaqalPaq

Entropy ◽  
2021 ◽  
Vol 23 (6) ◽  
pp. 657
Author(s):  
Oliver G. Maupin ◽  
Andrew D. Baczewski ◽  
Peter J. Love ◽  
Andrew J. Landahl
Keyword(s):  
Quantum Chemistry ◽  
Programming Language ◽  
Ground State ◽  
Scientific Computing ◽  
Assembly Language ◽  
Quantum Algorithm ◽  
Meta Programming ◽  
Dissociation Curves ◽  
Ground State Energies ◽  
Python Package

We present example quantum chemistry programs written with JaqalPaq, a python meta-programming language used to code in Jaqal (Just Another Quantum Assembly Language). These JaqalPaq algorithms are intended to be run on the Quantum Scientific Computing Open User Testbed (QSCOUT) platform at Sandia National Laboratories. Our exemplars use the variational quantum eigensolver (VQE) quantum algorithm to compute the ground state energies of the H2, HeH+, and LiH molecules. Since the exemplars focus on how to program in JaqalPaq, the calculations of the second-quantized Hamiltonians are performed with the PySCF python package, and the mappings of the fermions to qubits are obtained from the OpenFermion python package. Using the emulator functionality of JaqalPaq, we emulate how these exemplars would be executed on an error-free QSCOUT platform and compare the emulated computation of the bond-dissociation curves for these molecules with their exact forms within the relevant basis.

scholarly journals The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up

2019 ◽  
Vol 15 (3) ◽  
pp. 1728-1742 ◽  
Author(s):  
James S. Spencer ◽  
Nick S. Blunt ◽  
Seonghoon Choi ◽  
Jiří Etrych ◽  
Maria-Andreea Filip ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Open Source ◽  
Ground State

scholarly journals Quantum chemistry by quantum monte carlo: Beyond ground-state energy calculations

1986 ◽  
Vol 29 (4) ◽  
pp. 589-596 ◽  
Author(s):  
P. J. Reynolds ◽  
R. N. Barnett ◽  
B. L. Hammond ◽  
R. M. Grimes ◽  
W. A. Lester
Keyword(s):  
Monte Carlo ◽  
Quantum Chemistry ◽  
Ground State Energy ◽  
Ground State ◽  
Quantum Monte Carlo ◽  
State Energy ◽  
Energy Calculations

Renilla Bioluminescence: A Morphologic Approach to the Location of Photocytes

1974 ◽  
Vol 32 ◽  
pp. 208-209
Author(s):  
Ben O. Spurlock ◽  
Milton J. Cormier
Keyword(s):  
Excited State ◽  
Ground State ◽  
Molecular Basis ◽  
Light Emission ◽  
Chemical Basis ◽  
Electronic Excited State ◽  
Colonial Form ◽  
The Common ◽  
Eighteenth And Nineteenth Centuries ◽  
Catalyzed Oxidation

The phenomenon of bioluminescence has fascinated layman and scientist alike for many centuries. During the eighteenth and nineteenth centuries a number of observations were reported on the physiology of bioluminescence in Renilla, the common sea pansy. More recently biochemists have directed their attention to the molecular basis of luminosity in this colonial form. These studies have centered primarily on defining the chemical basis for bioluminescence and its control. It is now established that bioluminescence in Renilla arises due to the luciferase-catalyzed oxidation of luciferin. This results in the creation of a product (oxyluciferin) in an electronic excited state. The transition of oxyluciferin from its excited state to the ground state leads to light emission.

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