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9 results for “quantum thermodynamics”
Data for "An autonomous quantum machine to measure the thermodynamic arrow of time"
<p>Numerical simulation data from the article "An autonomous quantum machine to measure the thermodynamic arrow of time"</p> <p>J. Monsel, C. Elouard, A. Auffèves <em>npj Quantum Inf</em> <strong>4</strong>, 59 (2018). <a href="https://doi.org/10.1038/s41534-018-0109-8" target="_blank" rel="noopener">https://doi.org/10.1038/s41534-018-0109-8</a></p> <p>See the jupyter notebook for the data analysis and figures.</p> <p>The code to perform the numerical simulations is given in the repository <a href="https://gitlab.com/juliette.monsel/jarzynski-equality-in-optomechanical-system" target="_blank" rel="noopener">https://gitlab.com/juliette.monsel/jarzynski-equality-in-optomechanical-system</a>.</p>
Evaluating quantum alchemy of atoms with thermodynamic cycles: Beyond ground electronic states
<p>Data at the time of submission.</p>
Thermodynamics of the metal-insulator transition in the extended Hubbard model from determinantal quantum Monte Carlo
<p>This zip archive contains the DQMC data sets for the \beta=1/T resolved double<br> occupancy, internal energy per site, antiferromagnetic structure factor and<br> charge density wave structure factor obtained with the ALF Code.<br> The computations have been carried out on a square lattice at half filling for<br> the Hubbard model, the U-V model and the long-range Coulomb(LRC)-Hubbard model.<br> Every model is computed at fixed U/t=1.9.</p> <p>The naming convention of the csv-files is the following:<br> V0.0 = Hubbard model<br> V0.x = U-V model with V/t=0.x<br> Vcx.x = LRC-Hubbard model with V_C/t=x.x<br> <br> - dat_docc_{\Delta\tau}_V{x}.csv = double occupancy at \Delta\tau={0.05, 0.1, 0.2}<br> - dat_docc_{\Delta\tau}_V{x}_err.csv = corresponding statistical error<br> - dat_energy_0.1_V{x}.csv = internal energy at \Delta\tau=0.1<br> - dat_energy_0.1_V{x}_err.csv = corresponding statistical error<br> - dat_saf_0.1_V{x}.csv = antiferromagnetic structure factor at \Delta\tau=0.1<br> - dat_saf_0.1_V{x}_err.csv = corresponding statistical error<br> - dat_scdw_0.1_V{x}.csv = charge density wave structure factor at \Delta\tau=0.1<br> - dat_scdw_0.1_V{x}_err.csv = corresponding statistical error</p> <p>The structure of each file is to be read column-wise:<br> \beta, L=8, L=10, L=12, L=16, L=18, L=20</p> <p> </p>
Data for: Many-body thermodynamics on quantum computers via partition function zeros
<p>Partition functions are ubiquitous in physics: they are important in determining the thermodynamic properties of many-body systems, and in understanding their phase transitions. As shown by Lee and Yang, analytically continuing the partition function to the complex plane allows us to obtain its zeros and thus the entire function. Moreover, the scaling and nature of these zeros can elucidate phase transitions. Here we show how to find partition function zeros on noisy intermediate-scale trapped ion quantum computers in a scalable manner, using the XXZ spin chain model as a prototype, and observe their transition from XY-like behavior to Ising-like behavior as a function of the anisotropy. While quantum computers cannot yet scale to the thermodynamic limit, our work provides a pathway to do so as hardware improves, allowing the future calculation of critical phenomena for systems beyond classical computing limits.</p>
A High-Level Quantum Chemical Study of the Thermodynamics Associated with Chlorine Transfer between N-Chlorinated Nucleobases
<p>Geometries of the isomers of the N-Chlorinated nucleobases (adenine, guanine and thymine) as well as the lowest energy structures of the DNA bases (adenine, cytosine, guanine and thymine) obtained at the B3LYP/6-31G(2df,p) level of theory (in Cartesian Coordinates).</p> <p> </p> <p><strong>ABSTRACT: </strong>The relative free energies of the isomers formed upon <em>N</em>-chlorination of each nitrogen atom within the DNA nucleobases (adenine, guanine, and thymine) have been obtained using the high-level G4(MP2) composite ab initio method (the free energies of the <em>N</em>-chlorinated isomers of cytosine have been reported at the same level of theory previously). Having identified the lowest energy <em>N</em>-chlorinated derivatives for each nucleobase, we have computed the free energies associated with chlorine transfer from <em>N</em>-chlorinated nucleobases to other unsubstituted bases. Our results provide quantitative support pertaining to the results of previous experimental studies, which demonstrated that rapid chlorine transfer occurs from an <em>N</em>-chlorothymidine to cytidine or adenosine. The results of our calculations in the gas-phase reveal that chlorine transfer from <em>N</em>-chlorothymine to either cytosine, adenine, or guanine proceed via exergonic processes with D<em>G</em><sup>o</sup> values of ­–50.3 (cytosine), –28.0 (guanine), and –6.7 (adenine) kJ mol<sup>–1</sup>. Additionally, we consider the effect of aqueous solvation by augmenting our gas-phase G4(MP2) energies with solvation corrections obtained using the conductor-like polarizable continuum model. In an aqueous solution, we obtain the following G4(MP2) free energies associated with chlorine transfer from <em>N</em>-chlorothymine to the three other nucleobases: –58.4 (cytosine), –26.4 (adenine), and –18.7 (guanine) kJ mol<sup>–1</sup>. Therefore, our calculations, whether in the gas phase or in an aqueous solution, clearly indicate that chlorine transfer from any of the <em>N</em>-chlorinated nucleobases to cytosine provides a thermodynamic sink for the active chlorine. This thermodynamic preference for chlorine transfer to cytidine may be particularly deleterious since previous experimental studies have shown that nitrogen-centered radical formation (via N–Cl bond homolysis) is more easily achieved in <em>N</em>-chlorinated cytidine than in other <em>N</em>-chlorinated nucleosides.</p>
Quantum chemical investigation of the predominant conformation of the antibiotic azithromycin in water and DMSO solutions: an integrated thermodynamic and NMR analysis
<p><span>Azithromycin (AZM) is a macrolide-type antibiotic used to prevent and treat serious infection</span><span>s (mycobacteria or MAC) that significantly inhibit bacterial growth. Knowledge of the predominant conformation in solution is of fundamental importance for advancing our understanding of the intermolecular interactions of AZM with biological targets. We report an extensive density functional theory (DFT) study of plausible AZM structures in solution considering implicit and explicit solvent effects. The best match between the experimental and theoretical nuclear magnetic resonance (NMR) profiles was used to assign the preferred conformer in solution, which was supported by the thermodynamic analysis. Among the 15 distinct AZM structures, conformer M14, having a short intramolecular C6-OH…N H-bond, is predicted to be dominant in water and DMSO solutions. The results indicated that the X-ray structure backbone is mostly conserved in solution, showing that large flexible molecules with several possible conformations may assume a preferential spatial orientation in solution, which is the molecular structure that ultimately interacts with biological targets.</span></p>
Quantum chemical investigation of the predominant conformation of the antibiotic azithromycin in water and DMSO solutions: an integrated thermodynamic and NMR analysis
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Data for: Many-body thermodynamics on quantum computers via partition function zeros
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Data of "Thermodynamics of Quantum Trajectories on a Quantum Computer"
<p>The uploaded files contain the data of the simulations presented in the figures of the publication "Thermodynamics of Quantum Trajectories on a Quantum Computer".</p>
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