Related papers: Predicting phase transition pressure in solids: a …
Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…
The high-pressure II-III phase transition in solid hydrogen is investigated using the random phase approximation and diffusion Monte Carlo. Good agreement between the methods is found confirming that an accurate treatment of exchange and…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
Group I/II materials exhibit unexpected structural phase transitions at high pressures, providing potential insight into the origins of elemental superconductivity. We present here a computational study of elemental barium and binary…
Lithium is a typical quantum solid, characterized by cubic structures at ambient pressure. As the pressure increases, it forms more complex structures and undergoes a metal-to-semiconductor transformation, complicating theoretical and…
Semiclassical approximations for quantum dynamic simulations in complex chemical systems range from rigorously accurate methods that are computationally expensive to methods that exhibit near-classical scaling with system size but are…
A formalism for quantum many-body systems is proposed through a semiclassical treatment in phase space, allowing us to establish a stochastic thermodynamics incorporating quantum statistics. Specifically, we utilize a stochastic…
Gaussian wavepackets are a popular tool for semiclassical analyses of classically chaotic systems. We demonstrate that they are extremely powerful in the semiquantal analysis of such systems, too, where their dynamics can be recast in an…
The semiclassical formula for the coherent-state propagator is written in terms of complex classical trajectories of an equivalent classical system. Depending on the parameters involved, more than one trajectory may contribute to the…
We analyze the phase structure of $SU(\infty)$ gauge theory at finite temperature using matrix models. Our basic assumption is that the effective potential is dominated by double-trace terms for the Polyakov loops. As a function of the…
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
We use Monte Carlo simulations to investigate the thermodynamical behaviour of aggregates consisting of few superparamagnetic particles in a colloidal suspension. The potential energy surface of this classical two-level system with a stable…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
The high-pressure phases of solid hydrogen are of fundamental interest and relevant to the interior of giant planets; however, knowledge of these phases is far from complete. Particle swarm optimization (PSO) techniques were applied to a…
For realistic crystals, the free energy strictly formulated in ensemble theory can hardly be obtained because of the difficulty in solving the high-dimension integral of the partition function, the dilemma of which makes it even a doubt if…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
We develop a semiclassical framework for studying quantum particles constrained to curved surfaces using the momentous quantum mechanics formalism, which extends classical phase-space to include quantum fluctuation variables (moments). In a…
We review the recent progress achieved in the theoretical investigation of Quantum Chromodynamics in the high temperature regime, with a focus on results achieved by lattice QCD simulations. The discussion covers the structure of the phase…
An integrating theoretical scenario of superconductivity and superfluidity has been built. It reduces to the special BCS superconductivity mechanism for conventional superconductor and to a new theory for high transition temperature…
The behavior of metals at high pressure is of great importance to the fields of shock physics, geophysics, astrophysics, and nuclear materials. In order to further understand the properties of metals at high pressures we studied the…