Related papers: Disordered Crystals from First Principles I: Quant…
Synthetic dimension platforms offer unique pathways for engineering quantum matter. We compute the phase diagram of a many-body system of ultracold atoms (or polar molecules) with a set of Rydberg states (or rotational states) as a…
A comprehensive experimental and theoretical study of the low temperature properties of GdCoIn$_5$ was performed. Specific heat, thermal expansion, magnetization and electrical resistivity were measured in good quality single crystals down…
We present a minimal Landau theory of plastic-to-crystal phase transitions in which the key components are a multipole-moment order parameter that describes the orientational ordering of the constituent molecules, coupling between such…
We interpret experimentally known B-Mg-Ru crystals as quasicrystal approximants. These approximant structures imply a deterministic decoration of tiles by atoms that can be extended quasiperiodically. Experimentally observed structural…
Optically active spin defects in solids are promising platforms for quantum technologies. Here, we present a first-principles framework to investigate intersystem crossing processes, which represent crucial steps in the optical…
A time crystal is a state of periodically driven matter which breaks discrete time translation symmetry. Time crystals have been demonstrated experimentally in various programmable quantum simulators and exemplify how non-equilibrium,…
Quantifying the level of atomic disorder within materials is critical to understanding how evolving local structural environments dictate performance and durability. Here, we leverage graph neural networks to define a physically…
We investigate non-equilibrium phase coexistence associated with a first-order phase transition by numerically studying a one-dimensional Hamiltonian-Potts model with fractional spatial derivatives. The fractional derivative is introduced…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
Phase fractions, compositions and energies of the stable phases as a function of macroscopic composition, temperature, and pressure (X-T-P) are the principle correlations needed for the design of new materials and improvement of existing…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
We consider the problem of preparing thermal equilibrium states at finite temperature on quantum computers. Assuming thermalization, we show that states that are locally at thermal equilibrium can be prepared by evolving adiabatically an…
A relation derived from the Kubo formula shows that optical conductivity measurements below the gap frequency in doped semiconductors can be used to probe directly the time-dependent quantum dynamics of charge carriers. This allows to…
Multicanonical ensemble simulations for the simulation of first-order phase transitions suffer from exponential slowing down. Monte Carlo autocorrelation times diverge exponentially with free energy barriers $\Delta F$, which in $L^d$ boxes…
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…
New exact results about the nonequilibrium thermodynamics of open quantum systems at arbitrary timescales are obtained by considering all possible variations of initial conditions of a system, its environment, and correlations between them.…
Many physically interesting models show a quantum phase transition when a single parameter is varied through a critical point, where the ground state and the first excited state become degenerate. When this parameter appears as a coupling…
We introduce a family of two-dimensional lattice models of quasicrystals, using a range of square hard cores together with a soft interaction based on an aperiodic tiling set. Along a low temperature isotherm we find, by Monte Carlo…
We report the emergence of altermagnetism, a magnetic phase characterized by the coexistence of compensated spin ordering and momentum-dependent spin splitting, in graphite intercalation compounds (GICs), a prototypical material system long…
When studied at finite temperature, Yang-Mills theories in $3+1$ dimensions display the presence of confinement/deconfinement phase transitions, which are known to be of first order -- the $SU(2)$ gauge theory being the exception.…