相关论文: Revisiting Transformation and Directional Technolo…

The convex feasibility problem (CFP) is to find a feasible point in the intersection of finitely many convex and closed sets. If the intersection is empty then the CFP is inconsistent and a feasible point does not exist. However,…

Adjoint methods have gained popularity in recent years for driving adaptation procedures which aim to reduce error in solution functionals. While adjoint methods have been proven effective for functional-based adaptation, the practical…

The factor graph decentralized data fusion (FG-DDF) framework was developed for the analysis and exploitation of conditional independence in {heterogeneous Bayesian decentralized fusion problems, in which robots update and fuse pdfs over…

We build an effective field theory (EFT) for quasicrystals -- aperiodic incommensurate lattice structures -- at finite temperature, entirely based on symmetry arguments and a well-define action principle. By means of Schwinger-Keldysh…

We propose a novel variational method to compute a highly accurate global signed distance function (SDF) to a given point cloud. To this end, the jump set of the gradient of the SDF, which coincides with the medial axis of the surface, is…

Unidirectional reflectionless propagation (or transmission) is an interesting wave phenomenon observed in many $\mathcal{PT}$-symmetric optical structures. Theoretical studies on unidirectional reflectionless transmission often use simple…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

We propose a transform for signals defined on the sphere that reveals their localized directional content in the spatio-spectral domain when used in conjunction with an asymmetric window function. We call this transform the directional…

Real-time time-dependent density functional theory (TDDFT) is widely considered to be the most accurate available method for calculating electronic stopping powers from first principles, but there have been relatively few assessments of the…

Group-VI transition metal dichalcogenides (TMDs), MoS$_2$ and MoSe$_2$, have emerged as prototypical low-dimensional systems with distinctive phononic and electronic properties, making them attractive for applications in nanoelectronics,…

We describe a methodology for designing efficient parallel and distributed scientific software. This methodology utilizes sequences of mechanizable algebra--based optimizing transformations. In this study, we apply our methodology to the…

We apply recently constructed functional bases to the numerical conformal bootstrap for 1D CFTs. We argue and show that numerical results in this basis converge much faster than the traditional derivative basis. In particular, truncations…

The ab initio simulation of charged interfaces in the framework of density functional theory (DFT) is heavily employed for the study of electrochemical energy conversion processes. The capacitance is the primary descriptor for the response…

A novel addition to the family of integral transforms, the quadratic phase Fourier transform (QPFT) embodies a variety of signal processing tools, including the Fourier transform (FT), fractional Fourier transform (FRFT), linear canonical…

We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…

Hydrogen bonding is an important non-covalent interaction that plays a major role in molecular self-organization and supramolecular structures. It can be described accurately with ab initio quantum chemical wave function methods, which…

Kohn-Sham density functional theory (DFT) has long struggled with the accurate description of strongly correlated and open shell systems and improvements have been minor even in the newest hybrid functionals. In this Letter we treat the…

Classical density functional theory (DFT) provides an exact variational framework for determining the equilibrium properties of inhomogeneous fluids. We report a generalization of DFT to treat the non-equilibrium dynamics of classical…

Propagation of light through media with a complex refractive index in which gain and loss are engineered to be $PT$ symmetric has many remarkable features. In particular the usual unitarity relations are not satisfied, so that the…

Conical intersections are central to the description of photophysics and photochemistry. Nevertheless, in non-adiabatic molecular dynamics simulations, they are fundamentally challenging for single-reference electronic structure methods.…