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We propose the Cyclic Permutation Test (CPT) to test general linear hypotheses for linear models. This test is non-randomized and valid in finite samples with exact Type I error $\alpha$ for an arbitrary fixed design matrix and arbitrary…
Simulations using the Forward Flux Sampling method have shown a nonmonotonic de- pendence of the homogeneous nucleation rate on the shear rate for a sheared two dimensional Ising model [R. J. Allen et al, arXiv cond-mat/0805.3029]. For…
To make precise the sense in which nature fails to respect classical physics, one requires a formal notion of classicality. Ideally, such a notion should be defined operationally, so that it can be subjected to a direct experimental test,…
The predictions of the semiclassical description of particle creation based on QFT in classical backgrounds may be significantly modified when the source of the classical background is also quantized and backreaction is taken into account.…
Quantum theory (QT) has been confirmed by numerous experiments, yet we still cannot fully grasp the meaning of the theory. As a consequence, the quantum world appears to us paradoxical. Here we shed new light on QT by being based on two…
We study classical simulation of quantum computation, taking the Gottesman-Knill theorem as a starting point. We show how each Clifford circuit can be reduced to an equivalent, manifestly simulatable circuit (normal form). This provides a…
This paper describes atomistic simulations of deformation and fracture of Al reinforced with carbon nanotubes (CNTs). We use density functional theory (DFT) to understand the energetics of Al-graphene interfaces and gain reference data for…
Quantum theory (QT) has been confirmed by numerous experiments, yet we still cannot fully grasp the meaning of the theory. As a consequence, the quantum world appears to us paradoxical. Here we shed new light on QT by having it follow from…
An operational probabilistic theory where all systems are classical, and all pure states of composite systems are entangled, is constructed. The theory is endowed with a rule for composing an arbitrary number of systems, and with a…
The ability to reliably predict the structures and stabilities of a molecular crystal and its polymorphs without any prior experimental information would be an invaluable tool for a number of fields, with specific and immediate applications…
A widely spread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance. Nucleation process, polymorph selection, and crystal habits…
Due to their high energy intensity, buildings play a major role in the current worldwide energy transition. Building models are ubiquitous since they are needed at each stage of the life of buildings, i.e. for design, retrofitting, and…
We address the challenge of certifying quantum behavior with single macroscopic massive particles, subject to decoherence and finite data. We propose a hypothesis testing framework that distinguishes between classical and quantum mechanics…
The resolving power of solid-state nuclear magnetic resonance (NMR) crystallography depends heavily on the accuracy of computational predictions of NMR chemical shieldings of candidate structures, which are usually taken to be local minima…
The mode-coupling theory of the glass transition (MCT) has been at the forefront of fundamental glass research for decades, yet the theory's underlying approximations remain obscure. Here we quantify and critically assess the effect of each…
The basic physics of nucleation in solid \hl{single-crystal} nanoparticles is revealed by a phase-field theory that includes surface energy, chemical reactions and coherency strain. In contrast to binary fluids, which form arbitrary contact…
While in principle, finite temperature density functional theory (ftDFT) should be a powerful tool for the study of crystallization, in practice this has not so far been the case. Progress has been hampered by technical problems which have…
The nucleation of a droplet of stable cylinder phase from a metastable lamellar phase is examined within the single-mode approximation to the Brazovskii model for diblock copolymer melts. By employing a variational ansatz for the droplet…
Using a molecular dynamics computer simulation we determine the temperature dependence of the partial structure factors for a binary Lennard-Jones system. These structure factors are used as input data to solve numerically the wave-vector…
One of the basic observations of the classical world is that physical entities are real and can be distinguished from each other. However, within quantum theory, the idea of physical realism is not well established. A framework to analyse…