Related papers: Systematically Improvable Numerical Atomic Orbital…
Basis sets of atomic orbitals are very efficient for density functional calculations but lack a systematic variational convergence. We present a variational method to optimize numerical atomic orbitals using a single parameter to control…
The electronic structure of solids can routinely be calculated by standard methods like density functional theory. However, in complicated situations like interfaces, grain boundaries or contact geometries one needs to resort to more…
Construction of hybrid atomic orbitals is proposed as the approximate common eigen states of finite first moment matrices. Their hybridization and orientation can be a-priori tunned as per their anticipated neighbourhood. Their Wannier…
Accurate, global Potential Energy Surfaces (PES) expressed in sum-of-products (SOP) form are a prerequisite for efficient high-dimensional quantum dynamics simulations using the MCTDH method. This work introduces a methodology for…
In this paper, we describe a numerical method to solve numerically the weakly dispersive fully nonlinear Serre-Green-Naghdi (SGN) celebrated model. Namely, our scheme is based on reliable finite volume methods, proven to be very effective…
A construction of node-less atomic orbitals and energy-dependent, node-reduced partial waves is presented, that contains the full information of the atomic eigenstates and that allows to represent the scattering properties in a transparent…
We propose the *State Space Neural Operator* (SS-NO), a compact architecture for learning solution operators of time-dependent partial differential equations (PDEs). Our formulation extends structured state space models (SSMs) to joint…
We present a set of benchmark calculations for the Kohn-Sham elastic transmission function of five representative single-molecule junctions. The transmission functions are calculated using two different density functional theory (DFT)…
In order to increase the accuracy of the linearized augmented plane wave method (LAPW) we present a new approach where the plane wave basis function is augmented by two different atomic radial components constructed at two different…
We show that the algorithm based on the weighted essentially nonoscillatory (WENO) scheme with anti-diffusive flux corrections can be used as a solver of the radiative transfer equations. This algorithm is highly stable and robust for…
We investigate a classical phase-space approach of matter-wave propagation based on the Truncated Wigner Equation (TWE). We show that such description is suitable for ideal matter waves in quadratic time-dependent confinement as well as for…
To obtain convergent numerical approximations without using any orthogonalization operations is of great importance in electronic structure calculations. In this paper, we propose and analyze a class of iteration schemes for the discretized…
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…
The combination of density functional theory with dynamical mean-field theory (DFT+DMFT) has become a powerful first-principles approach to tackle strongly correlated materials in condensed matter physics. The wide use of this approach…
We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground…
The installed amount of renewable energy has expanded massively in recent years. Wave energy, with its high capacity factors has great potential to complement established sources of solar and wind energy. This study explores the problem of…
Problems related to wavelength assignment (WA) in optical communications networks involve allocating transmission wavelengths for known transmission paths between nodes that minimize a certain objective function, for example, the total…
In this paper, we propose and analyze semi-implicit numerical schemes for the stochastic wave equation (SWE) with general nonlinearity and multiplicative noise. These numerical schemes, called stochastic scalar auxiliary variable (SAV)…
We present an efficient classical algorithm based on the construction of a unitary quantum circuit for simulating the Isotropic Wave Equation (IWE) in one, two, or three dimensions. Using an analogy with the massless Dirac equation, second…
We review the simple linear muffin-tin orbital method in the atomic-spheres approximation and a tight-binding representation (TB-LMTO-ASA method), and show how it can be generalized to an accurate and robust Nth order muffin-tin orbital…