Related papers: Quantitative evaluation of nuclear quantum effects…
Phase transitions among Mg2SiO4 and its high-pressure polymorphs (wadsleyite and ringwoodite) are central to mantle dynamics and deep-mantle material cycling. However, the locations and Pressure-Temperature (P-T) dependences of these phase…
We compare the predicted phase behaviour of lead (Pb) using three different interatomic potential models, including an embedded atom method (EAM), a modified embedded atom method (MEAM), and a neural network-based machine-learned model in…
Dimensionality is a fundamental concept in physics, which plays a hidden but crucial role in various domains, including condensed matter physics, relativity and string theory, statistical physics, etc. In quantum physics, reducing…
In this paper, we propose a cost-reduced method for finite-temperature molecular dynamics on a near-term quantum computer, Quantum Car-Parrinello molecular dynamics (QCPMD). One of the most promising applications of near-term quantum…
The nuclear tunneling crossover temperature ($T_c$) of hydrogen transfer reactions in supported molecular-switch architectures can lie close to room temperature. This calls for the inclusion of nuclear quantum effects (NQE) in the…
The electrocaloric effect (ECE) in BaTiO3 is simulated using two different first-principles based effective Hamiltonian molecular dynamics methods. The calculations are performed for a wide range of temperatures (30--900 K) and external…
We present a simple and accurate computational method, which facilitates ab-initio path-integral molecular dynamics simulations, where the quantum mechanical nature of the nuclei is explicitly taken into account, at essentially no…
The recently introduced multisite tensor network path integral (MS-TNPI) method [Bose and Walters, J. Chem. Phys., 2022, 156, 24101.] for simulation of quantum dynamics of extended systems has been shown to be effective in studying…
A semiclassical approach that incorporates quantum mechanical behavior of heat capacity in direct caloric effect simulations is proposed. Application of this methodology to study electrocaloric effect in prototypical ferroelectrics ${ \rm…
The effect of doping on the TB model of the CuO planes in the La2CuO4 constructed in previous works is investigated. Firstly, it is noted that the model employed constitutes a generalization of the Hubbard one for the same system. Thus, the…
Quantum many-body systems serve as a suitable working medium for realizing quantum thermal machines (QTMs) by offering distinct advantages such as cooperative many-body effects, and performance boost at the quantum critical points. However,…
Using tensor network methods, we simulate the real-time evolution of the lattice Thirring model quenched out of equilibrium in both the critical and massive phases and study the appearance of dynamical quantum phase transitions, as…
Thermal properties of nanomaterials are crucial to not only improving our fundamental understanding of condensed matter systems, but also to developing novel materials for applications spanning research and industry. Since quantum effects…
Quantum phase transitions (QPTs) in odd-mass Nb isotopes are investigated in the framework of the interacting boson-fermion model with configuration mixing. A quantum analysis reveals a Type I QPT (gradual shape-evolution within the…
We present an example of quantum process tomography (QPT) performed on a single solid state qubit. The qubit used is two energy levels of the triplet state in the Nitrogen-Vacancy defect in Diamond. Quantum process tomography is applied to…
In their ground states, atomic nuclei are quantum Fermi liquids. At finite temperatures and low densities, these nuclei may undergo a phase change similar to, but substantially different from, a classical liquid gas phase transition. As in…
Quantum phase estimation (QPE) serves as a building block of many different quantum algorithms and finds important applications in computational chemistry problems. Despite the rapid development of quantum hardware, experimental…
We investigate quantum phase transitions, quantum criticality, and Berry phase for the ground state of an ensemble of non-interacting two-level atoms embedded in a non-linear optical medium, coupled to a single-mode quantized…
In this article we provide a review of geometrical methods employed in the analysis of quantum phase transitions and non-equilibrium dissipative phase transitions. After a pedagogical introduction to geometric phases and geometric…
Transitions of many-particle quantum systems between distinct phases at absolute-zero temperature, known as quantum phase transitions, require an exacting treatment of particle correlations. In this work, we present a general…