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High-through computational thermodynamic approaches are becoming an increasingly popular tool to uncover novel compounds. However, traditional methods tend to be limited to stability predictions of stoichiometric phases at absolute zero.…
We present an ab initio analysis of a continuous Hamiltonian that maps into the celebrated Haldane model. The tunnelling coefficients of the tight-binding model are computed by means of two independent methods - one based on the maximally…
We introduce a Bayesian active learning algorithm that efficiently elucidates phase diagrams. Using a novel acquisition function that assesses both the impact and likelihood of the next observation, the algorithm iteratively determines the…
Knowledge of phase diagrams is essential for material design as it helps in understanding microstructure evolution during processing. The determination of phase diagrams is thus one of the central tasks in materials science. When exploring…
The phase diagram of a material is of central importance to describe the properties and behaviour of a condensed matter system. We prove that the general task of determining the quantum phase diagram of a many-body Hamiltonian is…
Phase diagrams are an invaluable tool for material synthesis and provide information on the phases of the material at any given thermodynamic condition. Conventional phase diagram generation involves experimentation to provide an initial…
Originating from image recognition, methods of machine learning allow for effective feature extraction and dimensionality reduction in multidimensional datasets, thereby providing an extraordinary tool to deal with classical and quantum…
We present a direct comparison between the stroboscopic and non-stroboscopic effective approaches for ultracold atoms in shaken honeycomb lattices, focusing specifically on the optimal driving introduced by A. Verdeny and F. Mintert [Phys.…
Calculation of phase diagrams is one of the fundamental tools in alloy design---more specifically under the framework of Integrated Computational Materials Engineering. Uncertainty quantification of phase diagrams is the first step required…
Quantum process tomography conventionally uses a multitude of initial quantum states and then performs state tomography on the process output. Here we propose and study an alternative approach which requires only a single (or few) known…
The construction of the Hamiltonian matrix \textbf{H} is an essential, yet computationally expensive step in \textit{ab-initio} device simulations based on density-functional theory (DFT). In homogeneous structures, the fact that a unit…
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…
The discovery of topological phases in condensed matter systems has changed the modern conception of phases of matter. The global nature of topological ordering makes these phases robust and hence promising for applications. However, the…
Simulating the long-time evolution of Hamiltonian systems is limited by the small timesteps required for stable numerical integration. To overcome this constraint, we introduce a framework to learn Hamiltonian Flow Maps by predicting the…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
In this work, we present a new diagrammatic method for computing the effective Hamiltonian of driven nonlinear oscillators. At the heart of our method is a self-consistent perturbation expansion developed in phase space, which establishes a…
We show that one can employ well-established numerical continuation methods to efficiently calculate the phase diagram for thermodynamic systems. In particular, this involves the determination of lines of phase coexistence related to first…
The capabilities of image probe experiments are rapidly expanding, providing new information about quantum materials on unprecedented length and time scales. Many such materials feature inhomogeneous electronic properties with intricate…
Symmetry is at the heart of modern physics. Phases of matter are classified by symmetry breaking, topological phases are characterized by non-local symmetries, and point group symmetries are critical to our understanding of crystalline…
A remarkable discovery in recent years is that there exist various kinds of topological insulators and superconductors characterized by a periodic table according to the system symmetry and dimensionality. To physically realize these…