Related papers: Linear Augmented Slater-Type Orbital Method for Fr…
We propose a computational method that simplifies drastically the inclusion of spin-orbit interaction in density functional theory implemented on localised atomic orbital basis sets. Our method is based on a well-known procedure for…
The semiclassical Schr\"odinger equation with time-dependent potentials is an important model to study electron dynamics under external controls in the mean-field picture. In this paper, we propose two multiscale finite element methods to…
We develop novel variational methods for solving scaled equations that do not have the mountain pass geometry, classical linking geometry based on linear subspaces, or $\mathbb Z_2$ symmetry, and therefore cannot be solved using classical…
We introduce COLOSS, a program designed to address the scattering problem using a bound-state technique known as complex scaling. In this method, the oscillatory boundary conditions of the wave function are transformed into exponentially…
This paper summarises the theory and functionality behind Questaal, an open-source suite of codes for calculating the electronic structure and related properties of materials from first principles. The formalism of the linearised muffin-tin…
We present a new code, SCALAR, based on the high-resolution hydrodynamics and N-body code RAMSES, to solve the Schr\"odinger equation on adaptive refined meshes. The code is intended to be used to simulate axion or fuzzy dark matter models…
We develop a quantum algorithm for solving high-dimensional fractional Poisson equations. By applying the Caffarelli-Silvestre extension, the $d$-dimensional fractional equation is reformulated as a local partial differential equation in…
The physics of open quantum systems is an interdisciplinary area of research. The nuclear "openness" manifests itself through the presence of the many-body continuum representing various decay, scattering, and reaction channels. As the…
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…
Multi-orbital optical lattices have been attracting rapidly growing research interests in the last several years, providing fascinating opportunities for orbital-based quantum simulations. Here, we consider bosonic atoms loaded in the…
We show that a rectangular collocation method, equivalent to evaluating all matrix elements with a quadrature-like scheme and using more points than basis functions, is an effective approach for solving the electronic Schr\"odinger equation…
This paper advocates use of the atomic orbitals which have direct physical interpretation, i.e. Coulomb Sturmians and hydrogen-like orbitals. They are exponential type orbitals (ETOs). Their radial nodes are shown to be essential in…
An efficient and robust linear scaling method is presented for large scale {\it ab initio} electronic structure calculations of a wide variety of materials including metals. The detailed short range and the effective long range…
In this study, we develop an extended implicit moment method, namely, a coupled high-order low-order (HOLO) method and apply it to the electromagnetic Vlasov-Darwin model. The high-order (HO) system evolves particles in a manner that…
The method of evaluation outlined in a previous work has been utilized here to evaluate certain other three- electron and four- electron atomic integrals involving s Slater-type orbitals and exponential correlation with unlinked $r_{ij}$'s.…
We propose implicit integrators for solving stiff differential equations on unit spheres. Our approach extends the standard backward Euler and Crank-Nicolson methods in Cartesian space by incorporating the geometric constraint inherent to…
The stationary Schr\"odinger equation can be cast in the form $H \rho = E \rho$, where $H$ is the system's Hamiltonian and $\rho$ is the system's density matrix. We explore the merits of this form of the stationary Schr\"odinger equation,…
We characterize the soliton solutions of the nonlinear Schroedinger equation on the half line with linearizable boundary conditions. Using an extension of the solution to the whole line and the corresponding symmetries of the scattering…
We study the existence of stable axially and spherically symmetric plasma structures on the basis of the new nonlinear Schrodinger equation (NLSE) accounting for nonlocal electron nonlinearities. The numerical solutions of NLSE having the…
The Algebra of Physical Space (APS) is used to explore the Constructive Standard Model (CSM) of particle physics. Namely, this paper connects the spinor formalism of the APS to massive amplitudes in the CSM. A novel equivalency between…