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In the theory of decoherence, redundancy is the correlation between a quantum system and fractions of the environment. It underlies the emergence of classical behavior. We show that redundancy can persist despite thermalizing dynamics in…
A previous analysis of scaling, bounds, and inequalities for the non-interacting functionals of thermal density functional theory is extended to the full interacting functionals. The results are obtained from analysis of the related…
This paper deals with the nonparametric density estimation of the regression error term assuming its independence with the covariate. The difference between the feasible estimator which uses the estimated residuals and the unfeasible one…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
The effects of dissipation on the thermodynamic properties of nonlinear quantum systems are approached by the path-integral method in order to construct approximate classical-like formulas for evaluating thermal averages of thermodynamic…
A binary string transmitted via a memoryless i.i.d. deletion channel is received as a subsequence of the original input. From this, one obtains a posterior distribution on the channel input, corresponding to a set of candidate…
I consider two problems in machine learning and statistics: the problem of estimating the joint probability density of a collection of random variables, known as density estimation, and the problem of inferring model parameters when their…
The density-functional (DF) theory provides a simple method for calculating the properties of an interacting system under an external potential by associating it with a corresponding non-interacting system. Here, we find some relations in…
We demonstrate a direct connection between the density profile of a system of ultra-cold trapped bosonic particles in the rapid-rotation limit and its condensate fraction. This connection can be used to probe the crossover from condensed…
Inspired by the connection between the Dodgson's condensation algorithm and Hirota's difference equation, we consider condensation algorithms for Pfaffians from the perspectives of discrete integrable systems. The discretisation of Pfaffian…
Motivated by compartmental analysis in engineering and biophysical systems, we present a variational framework for the nonequilibrium thermodynamics of systems involving both distributed and discrete (finite dimensional) subsystems by…
We present numerical simulations that allow us to compute the number of ways in which $N$ particles can pack into a given volume $V$. Our technique modifies the method of Xu et al. (Phys. Rev. Lett. 106, 245502 (2011)) and outperforms…
Quantum embedding theories are playing an increasingly important role in bridging different levels of approximation to the many body Schr\"odinger equation in physics, chemistry and materials science. In this paper, we present a linear…
To extend the applicability of density functional theory for superconductors (SCDFT) to systems with significant particle-hole asymmetry, we construct a new exchange-correlation kernel entering the gap equation. We show that the kernel is…
Calculating perturbation response properties of materials from first principles provides a vital link between theory and experiment, but is bottlenecked by the high computational cost. Here a general framework is proposed to perform density…
We devise a hierarchy of computational algorithms to enumerate the microstates of a system comprising N independent, distinguishable particles. An important challenge is to cope with integers that increase exponentially with system size,…
We introduce a non-equilibrium density-functional theory of local temperature and associated local energy density that is suited for the study of thermoelectric phenomena. The theory rests on a local temperature field coupled to the…
Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…
Density based representations of atomic environments that are invariant under Euclidean symmetries have become a widely used tool in the machine learning of interatomic potentials, broader data-driven atomistic modelling and the…
We show that the von Neumann's algorithm of reduction (i.e. the algorithm of calculating the density matrix of the observable subsystem from the density matrix of the closed quantum system) corresponds to the special approximation at which…