Related papers: Automating First-Principles Phase Diagram Calculat…

This article shows a proof of concept regarding the feasibility of ab initio molecular simulation, wherein the wavefunctions and the positions of nuclei are simultaneously determined by the quantum algorithm, as is realized by the so-called…

We develop several algorithms for performing quantum phase estimation based on basic measurements and classical post-processing. We present a pedagogical review of quantum phase estimation and simulate the algorithm to numerically determine…

We study an effective theory for QCD at finite temperature and density which contains the leading center symmetric and center symmetry breaking terms. The effective theory is studied in a flux representation where the complex phase problem…

Grain microstructures are crucial to the mechanical properties, performance, and often lifetime of metallic components. Hence, the prediction of grain microstructures emerging from solidification processes at relevant macroscopic scale is…

Exploiting Chemical Short-Range Order (CSRO) is a promising avenue for manipulating the properties of alloys. However, existing modeling frameworks are not sufficient to predict CSRO in multicomponent alloys (>3 components) in an efficient…

An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…

Boosted by the relentless increase of available computational resources, high-throughput calculations based on first principles methods have become a powerful tool to screen a huge range of materials. The backbone of these studies are…

By combining different ideas, a general and efficient protocol to deal with discontinuous phase transitions at low temperatures is proposed. For small $T$'s, it is possible to derive a generic analytic expression for appropriate order…

The simulated tempering (ST) is an important method to deal with systems whose phase spaces are hard to sample ergodically. However, it uses accepting probabilities weights which often demand involving and time consuming calculations. Here…

A thorough in situ characterization of materials at extreme conditions is challenging, and computational tools such as crystal structural search methods in combination with ab initio calculations are widely used to guide experiments by…

First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…

A class of proposed coherent precipitate structures (Guinier-Preston zones) in the Al-Mg-Si alloy are investigated using first-principles density functional theory methods. The cluster expansion method is used to extract effective…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

We propose a new Monte Carlo method called the pinhole trace algorithm for {\it ab initio} calculations of the thermodynamics of nuclear systems. For typical simulations of interest, the computational speedup relative to conventional…

Accurate phase diagram calculation from molecular dynamics requires systematic treatment and convergence of statistical averages. In this work we propose a Gaussian process regression based framework for reconstructing the free energy…

Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…

In visual cognition, illusions help elucidate certain intriguing latent perceptual functions of the human vision system, and their proper mathematical modeling and computational simulation are therefore deeply beneficial to both biological…

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…

In this review we focus on the determination of phase diagrams by computer simulation with particular attention to the fluid-solid and solid-solid equilibria. The calculation of the free energy of solid phases using the Einstein crystal and…

The quantum chromodynamics (QCD) phase diagram, which reveals the state of strongly interacting matter at different temperatures and densities, is key to answering open questions in physics, ranging from the behavior of particles in neutron…