Related papers: Quantitative evaluation of nuclear quantum effects…
Proton-coupled electron transfer (PCET) is the key step for energy conversion in electrocatalysis. Atomic-scale simulation acts as an indispensable tool to provide a microscopic understanding of PCET. However, consideration of the quantum…
The phase diagram of water has been calculated for the TIP4PQ/2005 model, an empirical rigid non-polarisable model. The path integral Monte Carlo technique was used, permitting the incorporation of nuclear quantum effects. The coexistence…
The QCD phase diagram at finite temperature and density has attracted considerable interest over many decades now, not least because of its relevance for a better understanding of heavy-ion collision experiments. Models provide some insight…
The correct accounting for thermal effects is always a challenge when one needs to make quantitative predictions for any laser applications. In such complicated devices as quantum cascade lasers temperature strongly affects the operational…
We study the baryon-quark phase transition in a molecular dynamics (MD) of quark degrees of freedom at finite temperature and density. The baryon state at low density and temperature, and the deconfined quark state at high density and…
Quantum crystals abound in the whole range of solid-state species. Below a certain threshold temperature the physical behavior of rare gases (4He and Ne), molecular solids (H2 and CH4), and some ionic (LiH), covalent (graphite), and…
Machine-learned interatomic potentials (MLIPs) show promise in accurately describing the physical properties of materials, but there is a need for a higher throughput method of validation. Here, we demonstrate using that MLIPs and molecular…
Quantum phase transitions occur at zero temperature, when the ground state of a Hamiltonian undergoes a qualitative change as a function of a control parameter. We consider a particularly interesting system with competing one-, two- and…
Classical and path integral molecular dynamics (PIMD) simulations are used to study alpha-quartz and beta-quartz in a large range of temperatures at zero external stress. PIMD account for quantum fluctuations of atomic vibrations, which can…
A particular quantum phase transition (QPT) is studied at excited energies of light nuclei within the Semimicroscopic Algebraic Cluster Model (SACM), using a combination of catastrophe theory and a direct minimization of the potential. A…
The finite nuclear thickness affects the energy density $\epsilon(t)$ and conserved-charge densities such as the net-baryon density $n_B(t)$ produced in heavy ion collisions. While the effect is small at high collision energies where the…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
The Transformer model, renowned for its powerful attention mechanism, has achieved state-of-the-art performance in various artificial intelligence tasks but faces challenges such as high computational cost and memory usage. Researchers are…
By leveraging the Variational Quantum Eigensolver (VQE), the ``quantum equation of motion" (qEOM) method established itself as a promising tool for quantum chemistry on near term quantum computers, and has been used extensively to estimate…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
We use the self-consistent harmonic approximation (SSCHA) with machine learning interatomic potentials to calculate the effect of $^{18}$O substitution on the properties of quantum paraelectric SrTiO$_3$ (STO). We find that calculations…
Nuclear quantum effects are essential for correctly describing hydrogen-rich materials at high pressures. Superconducting hydrides and ice are prime examples of such systems, requiring the inclusion of lattice anharmonicity and nuclear…
The dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
The phase diagram of strong interactions in nature at finite temperature and chemical potential remains largely unexplored theoretically due to inadequacy of Monte-Carlo-based computational techniques in overcoming a sign problem. Quantum…