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A quantum state can be written in phase space, but the resulting object is not generally the probability density of a positive stochastic process on ordinary phase space. We spell this out for Wigner dynamics. If a positive phase-space…
In this paper, we develop a nonparametric system identification method for the nonlinear gradient-flow dynamics. In these systems, the vector field is the gradient field of a potential energy function. This fundamental fact about the…
We apply the generalized Wigner function formalism to detect and characterize a range of quantum phase transitions in several cyclic, finite-length, spin-$\frac{1}{2}$ one-dimensional spin-chain models, viz., the Ising and anisotropic $XY$…
Density functional theory (DFT) is the de facto approach for predicting self-consistent-field electronic structures of ground-state configurations of complex atoms, molecules, and solids and providing their property data for materials…
Building on the discussion in PRA 93, 042510 (2016), we present a systematic derivation of gradient corrections to the kinetic-energy functional and the one-particle density, in particular for two-dimensional systems. We derive the leading…
Generation of Wigner functions of Landau levels and determination of their symmetries and generic properties are achieved in the autonomous framework of deformation quantization. Transformation properties of diagonal Wigner functions under…
The Wigner-function formalism is a well known approach to model charge transport in semiconductor nanodevices. Primary goal of the present article is to point out and explain intrinsic limitations of the conventional quantum-device modeling…
Within the framework of Kohn-Sham density functional theory (DFT), the ability to provide good predictions of water properties by employing a strongly constrained and appropriately normed (SCAN) functional has been extensively demonstrated…
The standard model of classical Density Functional Theory for pair potentials consists of a hard-sphere functional plus a mean-field term accounting for long ranged attraction. However, most implementations using sophisticated Fundamental…
The density functional theory (DFT) in electronic structure calculations can be formulated as either a nonlinear eigenvalue or direct minimization problem. The most widely used approach for solving the former is the so-called…
Classical density functional theory (DFT) is a statistical mechanical theory for calculating the density profiles of the molecules in a liquid. It is widely used, for example. to calculate the density distribution of the molecules in the…
We develop a general framework to calculate the many-body density of states (DOS) of isolated and interacting quantum systems. Based on the generalized coherent state formalism and the Simon-Lieb bounds for a quantum partition function, our…
A quantum version of transition state theory based on a quantum normal form (QNF) expansion about a saddle-centre-...-centre equilibrium point is presented. A general algorithm is provided which allows one to explictly compute QNF to any…
This short paper presents a Wirtinger's-Calculus based load-flow methodology for power distribution grids. This approach allows to obtain an algorithm which works directly on the complex domain maintaining some useful symmetries and a…
We present an operational definition of the Wigner function. Our method relies on the Fresnel transform of measured Rabi oscillations and applies to motional states of trapped atoms as well as to field states in cavities. We illustrate this…
We present a general formalism for studying the effects of dynamical heterogeneity in open quantum systems. We develop this formalism in the state space of density operators, on which ensembles of quantum states can be conveniently…
Using a perturbative approach, we investigate the parametric down-conversion process without the semi-classical approximation. A Wigner functional formalism, which incorporates both the spatiotemproal degrees of freedom and the…
A recently proposed linear-scaling scheme for density-functional pseudopotential calculations is described in detail. The method is based on a formulation of density functional theory in which the ground state energy is determined by…
This paper presents a windowed Green function (WGF) method for the numerical solution of problems of elastic scattering by "locally-rough surfaces" (i.e., local perturbations of a half space), under either Dirichlet or Neumann boundary…
In quantum mechanics, the Wigner function $\rho_W(\textbf{r},\textbf{p})$ serves as a phase-space representation, capturing information about both the position $\textbf{r}$ and momentum $\textbf{p}$ of a quantum system. The Wigner function…