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.

TABLE OF GROUND STATE PROPERTIES OF NUCLEI IN THE RMF MODEL

2013 ◽  
Vol 28 (16) ◽  
pp. 1350068 ◽  
Author(s):  
TUNCAY BAYRAM ◽  
A. HAKAN YILMAZ
Keyword(s):  
Ground State ◽  
Mean Field ◽  
Properties Of Nuclei ◽  
Relativistic Mean Field ◽  
Ground State Properties ◽  
Pairing Correlations ◽  
Ground State Energies ◽  
Rmf Model

The ground state energies, sizes and deformations of 1897 even–even nuclei with 10≤Z ≤110 have been carried out by using the Relativistic Mean Field (RMF) model. In the present calculations, the nonlinear RMF force NL3* recent refitted version of the NL3 force has been used. The BCS (Bardeen–Cooper–Schrieffer) formalism with constant gap approximation has been taken into account for pairing correlations. The predictions of RMF model for the ground state properties of some nuclei have been discussed in detail.

Application of multireference linearized coupled-cluster theory to atomic and molecular systems

2018 ◽  
Vol 17 (02) ◽  
pp. 1850016 ◽  
Author(s):  
Jiang Yi ◽  
Feiwu Chen
Keyword(s):  
Ground State ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Vibration Frequencies ◽  
Electron Affinities ◽  
Proton Affinities ◽  
Coupled Cluster Theory ◽  
Molecular Systems ◽  
Ground State Energies ◽  
Second Order Perturbation Theory

Applications of the multireference linearized coupled-cluster single-doubles (MRLCCSD) to atomic and molecular systems have been carried out. MRLCCSD is exploited to calculate the ground-state energies of HF, H2O, NH3, CH4, N2, BF, and C2with basis sets, cc-pVDZ, cc-pVTZ and cc-pVQZ. The equilibrium bond lengths and vibration frequencies of HF, HCl, Li2, LiH, LiF, LiBr, BH, and AlF are computed with MRLCCSD and compared with the experimental data. The electron affinities of F and CH as well as the proton affinities of H2O and NH3are also calculated with MRLCCSD. These results are compared with the results produced with second-order perturbation theory, linearized coupled-cluster doubles (LCCD), coupled-cluster doubles (CCD), coupled-cluster singles and doubles (CCSD), CCSD with perturbative triples correction (CCSD(T)). It is shown that all results obtained with MRLCCSD are reliable and accurate.

scholarly journals The influence of Debye plasma on the ground state energies of exotic systems

2008 ◽  
Vol 109 (5) ◽  
pp. 873-880 ◽  
Author(s):  
Amar N. Sil ◽  
Mariusz Pawlak ◽  
Prasanta K. Mukherjee ◽  
Mirosław Bylicki
Keyword(s):  
Ground State ◽  
Debye Plasma ◽  
Ground State Energies ◽  
Exotic Systems

scholarly journals BOUNDARY ONE-POINT FUNCTIONS, SCATTERING, AND BACKGROUND VACUUM SOLUTIONS IN TODA THEORIES

2003 ◽  
Vol 18 (06) ◽  
pp. 879-899 ◽  
Author(s):  
V. A. FATEEV ◽  
E. ONOFRI
Keyword(s):  
Exact Solutions ◽  
Ground State ◽  
S Matrix ◽  
Parametric Families ◽  
Vacuum Solutions ◽  
Ground State Energies

The parametric families of integrable boundary affine Toda theories are considered. We calculate boundary one-point functions and propose boundary S-matrices in these theories. We use boundary one-point functions and S-matrix amplitudes to derive boundary ground state energies and exact solutions describing classical vacuum configurations.

Calculation of ground-state energies of muonic molecules of hydrogen isotopes confined to a two-dimensional region

1990 ◽  
Vol 41 (7) ◽  
pp. 4049-4051 ◽  
Author(s):  
I. C. da Cunha Lima ◽  
M. Fabbri ◽  
A. Ferreira da Silva ◽  
A. Troper
Keyword(s):  
Ground State ◽  
Hydrogen Isotopes ◽  
Two Dimensional ◽  
Ground State Energies
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