Related papers: Automating First-Principles Phase Diagram Calculat…

The nested sampling algorithm has been shown to be a general method for calculating the pressure-temperature-composition phase diagrams of materials. While the previous implementation used single-particle Monte Carlo moves, these are…

We develop a new approach to determining LJ-EAM potentials for alloys and use these to determine the solid-liquid phase diagrams for binary metallic alloys using Kofke's Gibbs-Duhem integration technique combined with semigrand canonical…

An important step in building a quantum computer is calibrating experimentally implemented quantum gates to produce operations that are close to ideal unitaries. The calibration step involves estimating the systematic errors in gates and…

Atomic-scale phase-field modeling formulates the probability densities of atomic vibrations as Gaussian distributions and derives a free energy functional using variational Gaussian theory and interatomic potentials. This framework permits…

Nonequilibrium electron dynamics in solids is an important subject from both fundamental and technological points of view. The recent development of laser technology has enabled us to study ultrafast electron dynamics in the time domain.…

Investigations of the phase transitions and self-organization in the magnetic aggregates are of the fundamental and applied interest. The long-range ordering structures described in the Tom\'anek's systematization (M. Yoon, and D.…

We present a novel framework exploiting the cascade of phase transitions occurring during a simulated annealing of the Expectation-Maximisation algorithm to cluster datasets with multi-scale structures. Using the weighted local covariance,…

Water's phase diagram remains one of the most intricate and challenging benchmarks in molecular modeling. In this study, we compute the phase diagram of water using an Atomic Cluster Expansion (ACE) potential trained on density-functional…

In this paper, we present a parallel numerical algorithm for solving the phase field crystal equation. In the algorithm, a semi-implicit finite difference scheme is derived based on the discrete variational derivative method. Theoretical…

Grain boundaries (GBs) can be treated as two-dimensional (2-D) interfacial phases (also called 'complexions') that can undergo interfacial phase-like transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD) methods are…

Monolayer cluster growth in far-from-equilibrium systems is investigated by applying simulation and analytic techniques to minimal hard core particle (exclusion) models. The first model (I), for post-deposition coarsening dynamics, contains…

The virial expansion provides a non-perturbative view into the thermodynamics of quantum many-body systems in dilute regimes. While powerful, the expansion is challenging as calculating its coefficients at each order $n$ requires analyzing…

We investigate the feasibility of early fault-tolerant quantum algorithms focusing on ground-state energy estimation problems. In particular, we examine the computation of the cumulative distribution function (CDF) of the spectral measure…

With quantum computers promising advantages even in the near-term NISQ era, there is a lively community that develops software and toolkits for the design of corresponding quantum circuits. Although the underlying problems are different,…

Large-scale electrification is vital to addressing the climate crisis, but several scientific and technological challenges remain to fully electrify both the chemical industry and transportation. In both of these areas, new electrochemical…

Transition metal oxides belong to a genre of quantum materials essential for the exploration of theoretical methods for quantifying electronic correlation. Finding an efficient and accurate first principles method for the assertion of such…

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free…

We show that short-range correlations have a dramatic impact on the steady-state phase diagram of quantum driven-dissipative systems. This effect, never observed in equilibrium, follows from the fact that ordering in the steady state is of…

Materials exhibiting a substitutional disorder such as multicomponent alloys and mixed metal oxides/oxyfluorides are of great importance in many scientific and technological sectors. Disordered materials constitute an overwhelmingly large…

The phenomenon of solidification of a substance from its liquid phase is of the greatest practical and theoretical importance, and atomistic simulations can provide precious information towards its understanding and control. Unfortunately,…