8 citations · 16 across the 11 of their papers we have counts for
11 papers
Clifford-efficient sparse state preparation for molecular wavefunctions
Yingrong Chen, Nathan A. Baker, Rushi Gong +7
Sparse quantum state preparation concerns an -qubit target state that is a superposition of only computational basis states. Existing approaches exploit this sparsit…
QDK/Chemistry: A Modular Toolkit for Quantum Chemistry Applications
Nathan A. Baker, Brian Bilodeau, Chi Chen +23
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorith…
Achieving accurate entropy and melting point by ab initio molecular dynamics and zentropy theory: Application to fluoride and chloride molten salts
Shun-Li Shang, Nigel L. E. Hew, Rushi Gong +6
We have recently developed a breakthrough methodology for rapidly computing entropy in both solids and liquids by integrating a multiscale entropy approach (known as zentropy theor…
Molecular interaction volume model of mixing enthalpy for molten salt system: An integrated calorimetry-model case study of LaCl-(LiCl-KCl)
Vitaliy G. Goncharov, William Smith, Jiahong Li +11
Calorimetric determination of enthalpies of mixing (H) of multicomponent molten salts often employs empirical models that lack parameters with clear physical interpr…
Thermodynamic modeling of the LiCl-KCl-LaCl system with Bayesian model selection and uncertainty quantification
Rushi Gong, Shun-Li Shang, Vitaliy G. Goncharov +5
Chloride molten salts are increasingly used in pyroprocessing techniques for the separation of lanthanides. Understanding thermodynamic properties of these salts is essential to pr…
Revisiting first-principles thermodynamics by quasiharmonic approach: Application to study thermal expansion of additively-manufactured Inconel 625
Shun-Li Shang, Rushi Gong, Michael C. Gao +2
An innovative method is developed for accurate determination of thermodynamic properties as a function of temperature by revisiting the density functional theory (DFT) based quasih…
Revisiting thermodynamics in (LiF, NaF, KF, CrF2)-CrF3 by first-principles calculations and CALPHAD modeling
Rushi Gong, Shun-Li Shang, Yi Wang +3
The thermodynamic description of the (LiF, NaF, KF, CrF2)-CrF3 systems has been revisited, aiming for a better understanding of the effects of Cr on the FLiNaK molten salt. First-p…
Thermodynamic modeling with uncertainty quantification using the modified quasichemical model in quadruplet approximation: Implementation into PyCalphad and ESPEI
Jorge Paz Soldan Palma, Rushi Gong, Brandon J. Bocklund +9
The modified quasichemical model in the quadruplet approximation (MQMQA) considers the first- and the second-nearest-neighbor coordination and interactions, particularly useful in…
Thermodynamic modeling with uncertainty quantification in the Nb-Ni system using the upgraded PyCalphad and ESPEI
Hui Sun, Shun-Li Shang, Rushi Gong +3
The Nb-Ni system has been remodeled with uncertainty quantification (UQ) by using the presently upgraded software tools of PyCalphad and ESPEI that contain the new capability to mo…
Thermodynamic modeling of the Pd-Zn system with uncertainty quantification and its implication to tailor catalysts
Rushi Gong, Shun-Li Shang, Hui Sun +2
Pd-Zn intermetallic catalysts show encouraging combinations of activity and selectivity on well-defined active site ensembles. Thermodynamic description of the Pd-Zn system, deline…
Anisotropic Bi2O2Se(Te) Monolayer: Realizing Ultra-High Carrier Mobility and Giant Electric Polarization in Two-Dimension
Jiewen Xiao, Yuxin Wang, Xiang Feng +7
Here, we have identified the monolayer phase of Bi2O2Se as a promising two-dimensional semiconductor with ultra-high carrier mobility and giant electric polarization. Due to the st…