Related papers: Linear Augmented Slater-Type Orbital Method for Fr…
We propose a variational splitting technique for the generalized-$\alpha$ method to solve hyperbolic partial differential equations. We use tensor-product meshes to develop the splitting method, which has a computational cost that grows…
Complete orthonormal sets of exponential-type orbitals with non-integer principal quantum numbers are discussed as basis functions in non-relativistic Hartree-Fock-Roothaan electronic structure calculations of atoms. A method is proposed to…
We discuss a discrete approach to the multiscale reductive perturbative method and apply it to a biatomic chain with a nonlinear interaction between the atoms. This system is important to describe the time evolution of localized solitonic…
A combination of the variable-constant and complex coordinate rotation methods is used to solve the two-body Schr\"odinger equation. The latter is replaced by a system of linear first-order differential equations, which enables one to…
Fullerenes and nanotubes consist of a large number of carbon atoms sitting on the sites of a regular lattice. For pratical reasons it is often useful to approximate the equations on this lattice in terms of the continuous equation. At the…
The auxiliary functions provide efficient computation of integrals arising at the self-consistent field (SCF) level for molecules using Slater-type bases. This applies both in relativistic and non-relativistic electronic structure theory.…
Iterative multiscale methods for electronic structure calculations offer several advantages for large-scale problems. Here we examine a nonlinear full approximation scheme (FAS) multigrid method for solving fixed potential and…
We adapt the alternating linearization method for proximal decomposition to structured regularization problems, in particular, to the generalized lasso problems. The method is related to two well-known operator splitting methods, the…
We study a spherical, self-gravitating fluid model, which finds applications in cosmic structure formation. We argue that since the system features nonlinearity and gravity-induced dispersion, the emergence of solitons becomes possible. We…
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the…
A new class of 1D discrete nonlinear Schr${\ddot{\rm{o}}}$dinger Hamiltonians with tunable nonlinerities is introduced, which includes the integrable Ablowitz-Ladik system as a limit. A new subset of equations, which are derived from these…
We present a method to determine the equilibrium geometry of large atomistic systems with linear scaling. It is based on a separate treatment of long and short wavelength components of the forces. While the rapidly varying part is handled…
A new method of solution to the local spin density approximation to the electronic Schr\"{o}dinger equation is presented. The method is based on an efficient, parallel, adaptive multigrid eigenvalue solver. It is shown that adaptivity is…
The Schroedinger equation for position-dependent mass singular oscillators is solved by means of the factorization method and point transformations. These systems share their spectrum with the conventional singular oscillator. Ladder…
Quantum mechanical calculations require the repeated solution of a Schr\"odinger equation for the wavefunctions of the system. Recent work has shown that enriched finite element methods significantly reduce the degrees of freedom required…
We present a new linear scaling method for the energy minimization step of semiempirical and first-principles Hartree-Fock and Kohn-Sham calculations. It is based on the self-consistent calculation of the optimum localized orbitals of any…
We present a general strategy to solve the stationary Schr\"odinger-Poisson (SP) system of equations for multistates with axial symmetry. The approach allows us to obtain the well known single and multistate solutions with spherical…
Using the orbit method we attempt to reveal geometric and algebraic meaning of separation of variables for the integrable systems on coadjoint orbits in an $\mathfrak{sl}(3)$ loop algebra. We consider two types of generic orbits embedded…
In this work, we propose a mixed finite element method for solving elliptic multiscale problems based on a localized orthogonal decomposition (LOD) of Raviart-Thomas finite element spaces. It requires to solve local problems in small…
The extension of the highly-optimized local natural orbital (LNO) CCSD(T) method is presented for high-spin open-shell molecules. The techniques enabling the outstanding efficiency of the closed-shell LNO-CCSD(T) variant are adopted,…