Related papers: Explicitly Correlated Gaussian Basis Approach to P…
Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary…
Various properties of the general two-center two-electron integral over the explicitly correlated exponential function are analyzed for the potential use in high precision calculations for diatomic molecules. A compact one dimensional…
When evaluating the electrostatic potential, periodic boundary conditions in one, two or three of the spatial dimensions are often needed for different applications. The triply periodic Ewald summation formula is classical, and Ewald…
Translation Matrix Formalism has been used to find an exact analytic solution for linear light propagation in a finite one-dimensional (1D) periodic stratified structure. This modal approach allows to derive a closed formula for the…
We obtain exact, simple and very compact expressions for the linearization coefficients of the products of orthogonal polynomials; both the conventional Clebsch-Gordan-type and the modified version. The expressions are general depending…
Gausslets are one of the few basis constructions for electronic structure that combine locality, orthonormality, variable resolution, and an accurate diagonal approximation for the electron-electron interaction, but the original…
Within the generalized hydrodynamics (GHD) formalism for quantum integrable models, it is possible to compute simple expressions for a number of correlation functions at the Eulerian scale. Specializing to integrable relativistic field…
We present a $GW$ space-time algorithm for periodic systems in a Gaussian basis including spin-orbit coupling. We employ lattice summation to compute the irreducible density response and the self-energy, while we employ $k$-point sampling…
On the basis of the extended classical elasticity theory, we propose universal semi-empirical analytical expressions for the energy and the equation of state for poly-crystalline solids. The validation of the relations has been made by…
We present an efficient algorithm for the all-electron periodic Coulomb matrix based on the Ewald summation combined with the Fourier-transformed Coulomb method. The short-range contributions involving compact densities are evaluated in…
Elliptic modular graph forms (eMGFs) are non-holomorphic modular forms depending on a modular parameter $\tau$ of a torus and marked points $z$ thereon. Traditionally, eMGFs are constructed from nested lattice sums over the discrete momenta…
We present a formulation for high-order generalized periodicity conditions in the context of a high-order electromechanical theory including flexoelectricity, strain gradient elasticity and gradient dielectricity, with the goal of studying…
We derive a formalism, the separation method, for the efficient and accurate calculation of two-body matrix elements for a Gaussian potential in the cylindrical harmonic-oscillator basis. This formalism is of critical importance for…
We present numerically exact solutions to the full-dimensional Schrodinger Equation for the few-electron gas (few-EG) model of electronic structure theory. Our core methodology uses a Sum-of-Products (SOP) representation of singular…
We present an efficient approach for simulating Coulomb systems confined by planar polarizable surfaces. The method is based on the solution of Poisson equation using periodic Green functions. It is shown that the electrostatic energy…
(Abbr.) We consider a direct representation of a periodic time-function by means of its zero-crossings. The use of the zero-crossings as the describing parameters is made possible by a singular model of a strongly nonlinear electrical…
In their textbook, Suzuki and Varga [Y. Suzuki and K. Varga, {\em Stochastic Variational Approach to Quantum-Mechanical Few-Body Problems} (Springer, Berlin, 1998)] present the stochastic variational method with the correlated Gaussian…
An exchange-correlation energy functional $ E_{\mathrm xc} $ and the resultant exchange-correlation potential $ v_{\mathrm xc}({\bf r}) $ in density-functional theory are proposed using orbital-dependent coupling-constant-averaged pair…
Mathematical modeling of real-world physical systems requires the consistent combination of a multitude of physical laws and phenomenological models. This challenging task can be greatly simplified by hierarchically decomposing systems into…
We present a large deviation analysis of a recently proposed probabilistic approach to the study of the ground-state properties of lattice quantum systems. The ground-state energy, as well as the correlation functions in the ground state,…