Related papers: A general second order complete active space self-…
A general procedure for the optimization of atomic density-fitting basis functions is designed with the balance between accuracy and numerical stability in mind. Given one-electron wavefunctions and energies, weights are assigned to the…
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…
In previous work we have shown that the Density Matrix Renormalization Group (DMRG) enables near-exact calculations in active spaces much larger than are possible with traditional Complete Active Space algorithms. Here, we implement orbital…
An active space variational calculation of the 2-electron reduced density matrix (2-RDM) is derived and implemented where the active orbitals are correlated within the pair approximation. The pair approximation considers only doubly…
We study the approximation of the spectrum of a second-order elliptic differential operator by the Hybrid High-Order (HHO) method. The HHO method is formulated using cell and face unknowns which are polynomials of some degree $k\geq0$. The…
We consider two-dimensional (2D) "artificial atoms" confined by an axially symmetric potential $V(\rho)$. Such configurations arise in circular quantum dots and other systems effectively restricted to a 2D layer. Using the semiclassical…
This paper presents an evaluation of the wave function coefficients for conformally coupled scalars at both one and two-loop levels at leading order in the coupling constant, in momentum space. We take cues from time-dependent interactions…
We propose a novel efficient algorithm to solve Poisson equation in irregular two dimensional domains for electrostatics. It can handle Dirichlet, Neumann or mixed boundary problems in which the filling media can be homogeneous or…
The method of second order relative spectra has been shown to reliably approximate the discrete spectrum for a self-adjoint operator. We extend the method to normal operators and find optimal convergence rates for eigenvalues and…
Fully numerical mesh solutions of 2D and 3D quantum equations of Schroedinger and Hartree-Fock type allow us to work with wavefunctions which possess a very flexible geometry. This flexibility is especially important for calculations of…
We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic…
We present the implementation of a variational finite element solver in the HelFEM program for benchmark calculations on diatomic systems. A basis set of the form $\chi_{nlm}(\mu,\nu,\phi)=B_{n}(\mu)Y_{l}^{m}(\nu,\phi)$ is used, where…
This work presents a novel approach to distribute orbitals into subspaces within electron-pairing-based natural orbital functionals (NOFs). This approach modifies the coupling between weakly and strongly occupied orbitals by applying an…
In this work, an effective fermion model with particular higher order interactions given by: $I_{II} = \sum_n^N g_{2^n} (\bar{\psi}_a \psi_a)^{2^n}$, for finite $N$, is investigated by means of the auxiliary field method by taking into…
We present a well-balanced, second order, Godunov-type finite volume scheme for compressible Euler equations with gravity. By construction, the scheme admits a discrete stationary solution which is a second order accurate approximation to…
In this contribution, we present the implementation of a second-order CASSCF algorithm in conjunction with the Cholesky decomposition of the two-electron repulsion integrals. The algorithm, called Norm-Extended Optimization, guarantees…
A novel split-explicit (SE) external mode solver for the Finite volumE Sea ice-Ocean Model (FESOM2) is presented. It is compared with the semi-implicit (SI) solver currently used in FESOM2. The SE solver utilises a dissipative asynchronous…
We study orbit-finite systems of linear equations, in the setting of sets with atoms. Our principal contribution is a decision procedure for solvability of such systems. The procedure works for every field (and even commutative ring) under…
A fast algorithm (linear in the degrees of freedom) for the solution of linear variable-coefficient rational-order fractional integral and differential equations is described. The approach is related to the ultraspherical method for…
In this paper, we propose a novel high order unfitted finite element method on Cartesian meshes for solving the acoustic wave equation with discontinuous coefficients having complex interface geometry. The unfitted finite element method…