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The semiclassical Schr\"{o}dinger equation with multiscale and random potentials often appears when studying electron dynamics in heterogeneous quantum systems. As time evolves, the wavefunction develops high-frequency oscillations in both…

Due to simplicity, computational cheapness, and efficiency, the Barzilai and Borwein (BB) gradient method has received a significant amount of attention in different fields of optimization. In the first part of this paper, based on spectral…

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn-Sham density-functional theory (DFT). To this end, we develop an…

We present a methodology to investigate phase-diagrams of quantum models based on the principle of the reduced basis method (RBM). The RBM is built from a few ground-state snapshots, i.e., lowest eigenvectors of the full system Hamiltonian…

An arbitrarily dense discretisation of the Bloch sphere of complex Hilbert states is constructed, where points correspond to bit strings of fixed finite length. Number-theoretic properties of trigonometric functions (not part of the…

Using dynamical density functional theory (DDFT), we theoretically study Brownian self-diffusion and structural relaxation of hard disks and compare to experimental results on quasi two-dimensional colloidal hard spheres. To this end, we…

Current and upcoming large-scale structure surveys place stringent requirements on the mitigation of observational systematics in order to achieve their unprecedented constraining power. In this work, we investigate the potential use of the…

We address the question of different representation of Bloch states for lattices with a basis, with a focus on topological systems. The representations differ in the relative phase of the Wannier functions corresponding to the diffferent…

This paper proposes a distributed weighted regularized least squares algorithm (DWRLS) based on spherical radial basis functions and spherical quadrature rules to tackle spherical data that are stored across numerous local servers and…

A formalism for electronic-structure calculations is presented that is based on the functional renormalization group (FRG). The traditional FRG has been formulated for systems that exhibit a translational symmetry with an associated Fermi…

Motivated by problems on Brownian motion, we introduce a recursive scheme for a basis construction in the Hilbert space L^2(0,1) which is analogous to that of Haar and Walsh. More generally, we find a new decomposition theory for the…

We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and stress tensor suitable for real-space finite-difference…

Localized basis sets in the projector augmented wave formalism allow for computationally efficient calculations within density functional theory (DFT). However, achieving high numerical accuracy requires an extensive basis set, which also…

Noncollinear (NC) magnetism and spin-orbit coupling (SOC) are indispensable for predictive ab initio materials simulations with pronounced relativistic effects and magnetic frustration, yet they significantly increase the cost of…

Multi-configurational wave functions are known to describe electronic structure across a Born-Oppenheimer surface qualitatively correct. However, for quantitative reaction energies, dynamical correlation originating from the many…

The Reduced Basis (RB) method is a well established method for the model order reduction of problems formulated as parametrized partial differential equations. One crucial requirement for the application of RB schemes is the availability of…

Decomposition of any Boolean Function BF_n of n binary inputs into an optimal inverter coupled network of Symmetric Boolean functions SF_k (k \leq n) is described. Each SF component is implemented by Threshold Logic Cells, forming a…

A new method for calculation of band structure has been proposed based on the Green's function theory and local sampling. Potential energy in the Hamiltonian of Schrodinger's equation is approximated with a series of sampled Dirac delta…

In this study, we consider an ensemble Kalman inversion (EKI) for the numerical solution of time-fractional diffusion inverse problems (TFDIPs). Computational challenges in the EKI arise from the need for repeated evaluations of the forward…

We consider the multidimensional space-fractional diffusion equations with spatially varying diffusivity and fractional order. Significant computational challenges are encountered when solving these equations due both to the kernel…