Related papers: Disordered Crystals from First Principles I: Quant…
Recent theoretical advances show that the temperature of a system in equilibriumcan be measured from static snapshots of its constituents' instantaneous configurations, withoutregard to their dynamics. We report the first measurements of…
Preparation of Gibbs distributions is an important task for quantum computation. It is a necessary first step in some types of quantum simulations and further is essential for quantum algorithms such as quantum Boltzmann training. Despite…
In a recent work [10], Poulin and one of us presented a quantum algorithm for preparing thermal Gibbs states of interacting quantum systems. This algorithm is based on Grovers's technique for quantum state engineering, and its running time…
We study the kinetics of crystallization in deeply supercooled liquid silicon employing computer simulations and the Stillinger-Weber three body potential. The free energy barriers to crystallisation are computed using umbrella sampling…
Quantum many-body systems display rich phase structure in their low-temperature equilibrium states. However, much of nature is not in thermal equilibrium. Remarkably, it was recently predicted that out-of-equilibrium systems can exhibit…
The configurational entropy is one of the most important thermodynamic quantities characterizing supercooled liquids approaching the glass transition. Despite decades of experimental, theoretical, and computational investigation, a widely…
First principles electronic structure calculations based on density functional theory have been used to study the thermodynamic, structural and transport properties of solid solutions and liquid alloys of iron and oxygen at Earth's core…
Quantum phase transitions have been the subject of intense investigations in the last two decades [1]. Among other problems, these phase transitions are relevant in the study of heavy fermion systems, high temperature superconductors and…
The basic elements of the mathematical theory of states of thermal equilibrium of infinite systems of quantum anharmonic oscillators (quantum crystals) are outlined. The main concept of this theory is to describe the states of finite…
Crystals and other condensed phases are defined primarily by their inherent symmetries, which play a crucial role in dictating their structural properties. In crystallization studies, local order parameters (OPs) that describe bond…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
We study the carrier concentration bistabilities that occur to a highly photo-excited electron gas. The kinetics of this non-equilibrium electron gas is given by a set of nonlinear rate equations. For low temperatures and cw…
Phases of matter are conventionally characterized by order parameters describing the type and degree of order in a system. For example, crystals consist of spatially ordered arrays of atoms, an order that is lost as the crystal melts. Like-…
We present an ab initio study of the structural and electronic transport properties of tetrahedrite, Cu$_{12}$Sb$_4$S$_{13}$, in its high-temperature phase. We show how this complex compound can be seen as the outcome of an ordered…
The quantum simulation of gauge theories on synthetic quantum matter devices has gained a lot of traction in the last decade, making possible the observation of a range of exotic quantum many-body phenomena. In this work, we consider the…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
Halide perovskites have been extensively studied as materials of interest for optoelectronic applications. There is a major emphasis on ways to tailor the stability, defect behavior, electronic band structure, and optical absorption in…
We investigate the electronic and structural properties of CuO, which shows significant deviations from the trends obeyed by other transition-metal monoxides. Using an extended Hubbard corrective functional, we uncover an orbitally ordered…
We propose an optimal method exploiting second order quantum phase transitions to perform high precision measurements of the control parameter at criticality. Our approach accesses the high fidelity susceptibility via the measurement of…
Developing an accurate simulation method for the electrochemical stability of solids, as well as understanding the physics related with its accuracy, is critically important for improving the performance of compounds and predicting the…