Related papers: Locality and Computational Reliability of Linear R…
The LOCAL model is among the main models for studying locality in the framework of distributed network computing. This model is however subject to pertinent criticisms, including the facts that all nodes wake up simultaneously, perform in…
The presence of solvent tunes many properties of a molecule, such as its ground and excited state geometry, dipole moment, excitation energy, and absorption spectrum. Because the energy of the system will vary depending on the solvent…
We develop and implement a formalism which enables calculating the analytical gradients of particle-hole random-phase approximation (RPA) ground-state energy with respect to the atomic positions within the atomic orbital basis set…
Accurate and efficient numerical simulation of unconventional reservoirs is challenging. Long periods of transient flow and steep potential gradients occur due to the extreme conductivity contrast between matrix and fracture. Detailed…
Entanglement is one of the strongest quantum correlation, and is a key ingredient in fundamental aspects of quantum mechanics and a resource for quantum technologies. While entanglement theory is well settled for distinguishable particles,…
We develop adaptive discretization algorithms for locally optimal experimental design of nonlinear prediction models. With these algorithms, we refine and improve a pertinent state-of-the-art algorithm in various respects. We establish…
Quantum correlations in a physical system are usually studied with respect to a unique (fixed) decomposition of the system into subsystems, without fully exploiting the rich structure of the state-space. Here, we show several examples in…
Electromagnetism is the paradigm case of a theory that satisfies relativistic locality. This can be proven by demonstrating that, once the theory's laws are imposed, what is happening within a region fixes what will happen in the…
Non-locality consists in the existence of non-classical correlations between local measurements. So far, it has been investigated mostly in isolated quantum systems. Here we show that non-local correlations are present, can be detected and…
Maximum likelihood estimation is one of the most used methods in quantum state tomography, where the aim is to reconstruct the density matrix of a physical system from measurement results. One strategy to deal with positivity and unit trace…
A quantum system of particles can exist in a localized phase, exhibiting ergodicity breaking and maintaining forever a local memory of its initial conditions. We generalize this concept to a system of extended objects, such as strings and…
We apply the time-dependent local-spin-density approximation as general theory to describe ground states and spin-density oscillations in the linear response regime of two-dimensional nanostructures of arbitrary shape. For this purpose, a…
We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…
As first shown by Popescu [S. Popescu, Phys. Rev. Lett. 74, 2619 (1995)], some quantum states only reveal their nonlocality when subjected to a sequence of measurements while giving rise to local correlations in standard Bell tests.…
Due to efficient scaling with electron number N, density functional theory (DFT) is widely used for studies of large molecules and solids. Restriction of an exact mean-field theory to local potential functions has recently been questioned.…
Deep-lying core electrons carry highly localized, site-specific information that forms the basis of X-ray photoelectron spectroscopy. Accurately predicting their associated core ionization potentials (IPs) is a demanding theoretical task,…
Characterizing out-of-equilibrium many-body dynamics is a complex but crucial task for quantum applications and the understanding of fundamental phenomena. A central question is the role of localization in quenching quantum thermalization,…
Recent work showed that the exact exchange-correlation potential of time-dependent density functional theory generically displays dynamical step structures. These have a spatially non-local and time-non-local dependence on the density in…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
The similarity of local atomic environments is an important concept in many machine-learning techniques which find applications in computational chemistry and material science. Here, we present and discuss a connection between the…