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A microscopic understanding of low-temperature thermodynamics and its relation to dynamical features such as a fragile-to-strong crossover (FSC) remains a central challenge in glass physics. Using swap Monte Carlo combined with a full…
We demonstrate the simulation of a noncollinear molecule, e.g. H2O molecule using Variational Quantum Eigensolver (VQE) with high chemical accuracy. The 2D and 3D potential energy surface (PES) were reported. Taking advantage of the…
Following our recent work on the benzene molecule [\href{https://doi.org/10.1063/5.0027617}{J.~Chem.~Phys.~\textbf{153}, 176101 (2020)}], itself motivated by the blind challenge of Eriksen \textit{et al.}…
In high-energy collisions the number of the created particles is far less than the thermodynamic limit, especially in small colliding systems (e.g. proton-proton). Therefore final-state effects and fluctuations in the one-particle energy…
A typical task for classical and quantum computing in chemistry is finding a potential energy surface (PES) along a reaction coordinate, which involves solving the quantum chemistry problem for many points along the reaction path.…
The theoretical investigation of gas adsorption, storage, separation, diffusion and related transport processes in porous materials relies on a detailed knowledge of the potential energy surface of molecules in a stationary environment. In…
Ring polymer molecular dynamics (RPMD) has proven to be an accurate approach for calculating thermal rate coefficients of various chemical reactions. For wider application of this methodology, efficient ways to generate the underlying…
Hybrid energy storage systems (HESS) have carved a niche in the industry. HESS improve the system efficiency, reduce the overall cost and increase the lifespan of the system. The proton exchange membrane (PEM) fuel cell is hybridized with…
A highly efficient, fully parallelized, six-dimensional tracking model for simulating interactions of colliding hadron beams in high energy ring colliders and simulating schemes for mitigating their effects is described. The model uses the…
The prospect of quantum computing with a potential exponential speed-up compared to classical computing identifies it as a promising method in the search for alternative future High Energy Physics (HEP) simulation approaches. HEP…
The development of new electrolyte solutions with improved characteristics is a key challenge for creating high-performance batteries, fuel cells, supercapacitors, and other electrochemical devices. The study of the potential energy…
In this paper, we develop the constraint energy minimization generalized multiscale finite element method (CEM-GMsFEM) in mixed formulation applied to parabolic equations with heterogeneous diffusion coefficients. The construction of the…
An accurate understanding of the phase diagram of dense hydrogen and helium mixtures is a crucial component in the construction of accurate models of Jupiter, Saturn, and Jovian extrasolar planets. Though DFT based first principles methods…
We present an approximate energy-integration method for identifying collisional neutrino flavor instabilities. Direct evaluation of the dispersion relation requires multi-dimensional integrals over neutrino phase space, making systematic…
Confined ultracold atoms in optical lattices provide a versatile platform for simulating lattice models of strongly correlated quantum systems, where pairing phenomena and superfluid phases can be explored under controlled conditions. While…
The Bethe free energy approximation provides an effective way for relaxing NP-hard problems of probabilistic inference. However, its accuracy depends on the model parameters and particularly degrades if a phase transition in the model…
Progress in machine learning has facilitated the development of potentials that offer both the accuracy of first-principles techniques and vast increases in the speed of evaluation. Recently,"$\Delta$-machine learning" has been used to…
A new potential energy surface (PES) and dynamical study are presented of the reactive process between H2CO + OH towards the formation of HCO + H2O and HCOOH + H. In this work a source of spurious long range interactions in symmetry adapted…
Particle and nuclear physics are moving toward a new generation of experiments to stress-test the Standard Model (SM), search for novel degrees of freedom, and comprehensively map the internal structure of hadrons. Due to the complex nature…
The single-freeze-out model with parametrized hypersurface and flow geometry is employed to analyze the transverse-momentum spectra of hadrons produced in the Pb+Pb collisions at the collision energy of {$\sqrt{s_{\rm NN}}=2.76$ TeV} at the…