Related papers: Quantitative evaluation of nuclear quantum effects…
Atomistic simulations based on the first-principles of quantum mechanics are reaching unprecedented length scales. This progress is due to the growth in computational power allied with the development of new methodologies that allow the…
We derive the equation of state for hot nuclear matter using Walecka model in a nonperturbative formalism. We include here the vacuum polarisation effects arising from the nucleon and scalar mesons through a realignment of the vacuum. A…
Nuclear quantum effects (NQE) tend to generate delocalized molecular dynamics due to the inclusion of the zero point energy and its coupling with the anharmonicities in interatomic interactions. Here, we present evidence that NQE often…
The QCD transition from a hadronic to a quark-gluon plasma phase is a cross-over at vanishing/small baryo-chemical potential, while at higher chemical potentials it is argued that it becomes of first order, ending with a critical end-point.…
We present the bulk thermodynamic properties and phase diagram of strongly interacting matter in an extension of the 3-flavor NJL and PNJL models of QCD. Using a three momentum cut-off scheme, we have extended the multiquark interaction…
The powerful molecular dynamics (MD) simulation is basically based on a picture that the atoms experience classical-like trajectories under the exertion of classical force field determined by the quantum mechanically solved electronic…
A general procedure is established to calculate the quantum phase diagrams for finite matter-field Hamiltonian models. The minimum energy surface associated to the different symmetries of the model is calculated as a function of the…
This study employed an artificial intelligence-enhanced molecular simulation framework to enable efficient Path Integral Molecular Dynamics (PIMD) simulations. Owing to its modular architecture and high-throughput capabilities, the…
The spectral features of water clusters provide important information on their structure and dynamics and can assist in deciphering the nature of the local environment of aqueous solutions in a variety of different conditions. Accurately…
Quantum phase estimation (QPE) is one of the core algorithms for quantum computing. It has been extensively studied and applied in a variety of quantum applications such as the Shor's factoring algorithm, quantum sampling algorithms and the…
Quantum phase transitions occur at zero temperature when some non-thermal control-parameter like pressure or chemical composition is changed. They are driven by quantum rather than thermal fluctuations. In this review we first give a…
The thermodynamics of quantum phase transitions has long been a rich area of research, providing numerous insights and enhancing our understanding of this important phenomenon. This theoretical framework has been well-developed specially…
We present an efficient quantum algorithm for beyond-Born-Oppenheimer molecular energy computations. Our approach combines the quantum full configuration interaction method with the nuclear orbital plus molecular orbital (NOMO) method. We…
Bulk materials are governed by both short-range and long-range interactions, both of which are naturally captured in conventional density functional theory (DFT) calculations through Ewald summation of electrostatic contributions. In…
Quantum scattering calculations for all but low-dimensional systems at low energies must rely on approximations. All approximations introduce errors. The impact of these errors is often difficult to assess because they depend on the…
The improved quark mass density-dependent (IQMDD) model, which has been successfully used to describe the properties of both infinite nuclear matter and finite nuclei, is applied to investigate the properties of quark deconfinement phase…
In this study we investigate the nuclear quantum effects (NQEs) on the acidity constant (pKA) of liquid water isotopologues at the ambient condition by path integral molecular dynamics (PIMD) simulations. We compared simulations using a…
We present a new perspective on thermal and quantum phase transitions (QPT) in $(2+1)$-dimensional quantum chromodynamics based on symmetries, topology, and quantum dynamical structure of the baryon ground state in the large $N_c$ limit for…
Phase transition from hadronic matter to quark-gluon matter is discussed for various regimes of temperature and baryon number density. For small and medium densities, the phase transition is accurately described in the framework of the…
Quantum phase estimation (QPE) is a promising quantum algorithm for obtaining molecular ground-state energies with chemical accuracy. However, its computational cost, dominated by the Hamiltonian 1-norm $\lambda$ and the cost of the block…