Related papers: Fast and accurate molecular Hartree-Fock with a fi…
We present an efficient, linear-scaling implementation for building the (screened) Hartree-Fock exchange (HFX) matrix for periodic systems within the framework of numerical atomic orbital (NAO) basis functions. Our implementation is based…
We present a density matrix approach for computing global solutions of restricted open-shell Hartree-Fock theory, based on semidefinite programming (SDP), that gives upper and lower bounds on the Hartree-Fock energy of quantum systems.…
We present an efficient numerical method, inspired by transformation optics, for solving the Poisson equation in complex and arbitrarily shaped geometries. The approach operates by mapping the physical domain to a uniform computational…
We discuss two different approximation schemes for the self-consistent solution of the {\it relativistic} Brueckner-Hartree-Fock equation for finite nuclei. In the first scheme, the Dirac effects are deduced from corresponding nuclear…
We describe the code HFODD which solves the nuclear Skyrme-Hartree-Fock problem by using the deformed Cartesian harmonic oscillator basis. The user has a possibility of choosing among various symmetries of the nuclear HF problem for…
We present a new approach for calculating the nuclear equation of state and compressibility for finite nuclei using the density-constrained Hartree-Fock method.
In this work, we propose a robust and easily implemented algebraic multigrid method as a stand-alone solver or a preconditioner in Krylov subspace methods for solving either symmetric and positive definite or saddle point linear systems of…
The high cost associated with the evaluation of Hartree-Fock exchange (HFX) makes hybrid functionals computationally challenging for large systems. In this work, we present an efficient way to accelerate HFX calculations with numerical…
New techniques in core-electron spectroscopy are necessary to resolve the structures of oxides of $f$-elements and other strongly correlated materials that are present only as powders and not as single crystals. Thus, accurate quantum…
Helium atom is the simplest many-body electronic system provided by nature. The exact solution to the Schr\"odinger equation is known for helium ground and excited states, and represents a workbench for any many-body methodology. Here, we…
This work presents a matrix-free finite element solver for finite-strain elasticity adopting an $hp$-multigrid preconditioner. Compared to classical algorithms relying on a global sparse matrix, matrix-free solution strategies significantly…
An implementation of the Hartree-Fock (HF) method capable of robust convergence for well-behaved arbitrary central potentials is presented. The Hartree-Fock equations are converted to a generalized eigenvalue problem by employing a B-spline…
We describe a fourth-order accurate finite-difference time-domain scheme for solving dispersive Maxwell's equations with nonlinear multi-level carrier kinetics models. The scheme is based on an efficient single-step three time-level…
The multiscale hybrid-mixed (MHM) method consists of a multi-level strategy to approximate the solution of boundary value problems with heterogeneous coefficients. In this context, we propose a family of low-order finite elements for the…
We analyze a hybrid method that enriches coarse grid finite element solutions with fine scale fluctuations obtained from a neural network. The idea stems from the Deep Neural Network Multigrid Solver (DNN-MG), (Margenberg et al., J Comput…
The multiconfiguration Dirac-Hartree-Fock (MCDHF) method has been employed to calculate atomic electric dipole moments (EDM) of 225^Ra, 199^Hg, and 171^Yb. For the calculations of the matrix elements we extended the relativistic atomic…
We consider a standard elliptic partial differential equation and propose a geometric multigrid algorithm based on Dirichlet-to-Neumann (DtN) maps for hybridized high-order finite element methods. The proposed unified approach is applicable…
We develop a robust solver for a second order mixed finite element splitting scheme for the Cahn-Hilliard equation. This work is an extension of our previous work in which we developed a robust solver for a first order mixed finite element…
We explore the existence and behaviour of holomorphic restricted Hartree-Fock (h-RHF) solutions for two-electron problems. Through algebraic geometry, the exact number of solutions with $n$ basis functions is rigorously identified as…
A novel finite element scheme is studied for solving the time-dependent Maxwell's equations on unstructured grids efficiently. Similar to the traditional Yee scheme, the method has one degree of freedom for most edges and a sparse inverse…