Related papers: Discrete discontinuous basis projection method for…
Multiresolution analysis of electronic structure affords the opportunity to capture the full physics of atomic cores in a systematically improvable manner. Applying new techniques, we demonstrate for the first time that multiresolution…
We introduce a practical and efficient approach for calculating the all-electron full potential bandstructure in real space, employing a finite element basis. As an alternative to the k-space method, the method involves the self-consistent…
We describe a real-space approach to the calculation of the properties of an insulating crystal in an applied electric field, based on the iterative determination of the Wannier functions (WF's) of the occupied bands. It has been recently…
Calculations of electronic and optical properties of solids at finite temperature including electron-phonon interactions and quantum zero-point renormalization have enjoyed considerable progress during the past few years. Among the emerging…
We propose an efficient way to calculate the electronic structure of large systems by combining a large-scale first-principles density functional theory code, Conquest, and an efficient interior eigenproblem solver, the Sakurai-Sugiura…
We consider model order reduction of parameterized Hamiltonian systems describing nondissipative phenomena, like wave-type and transport dominated problems. The development of reduced basis methods for such models is challenged by two main…
We present a method to perform fully selfconsistent density-functional calculations, which scales linearly with the system size and which is well suited for very large systems. It uses strictly localized pseudoatomic orbitals as basis…
A novel energy minimization formulation of electrostatics that allows computation of the electrostatic energy and forces to any desired accuracy in a system with arbitrary dielectric properties is presented. An integral equation for the…
The most common method for calculating accurate numerical solutions for complicated linear differential equations - for example, finding eigenvalues and eigenfunctions of the Schrodinger equation for many-electron atoms - is the variational…
A new, very fast, implementation of the exact (Fock) exchange operator for electronic structure calculations within the plane-wave pseudopotential method is described in detail for both molecular and periodic systems, and carefully…
For large scale electronic structure calculation, the Krylov subspace method is introduced to calculate the one-body density matrix instead of the eigenstates of given Hamiltonian. This method provides an efficient way to extract the…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give…
An approximate diagonalization method is proposed that combines exact diagonalization and perturbation expansion to calculate low energy eigenvalues and eigenfunctions of a Hamiltonian. The method involves deriving an effective Hamiltonian…
We develop an efficient numerical scheme for the 3D mean-field spherical dynamo equation. The scheme is based on a semi-implicit discretization in time and a spectral method in space based on the divergence-free spherical harmonic…
We perform total energy calculations based on the tight-binding Hamiltonian scheme (i) to study the structural properties and energetics of the extended {311} defects depending upon their dimensions and interstitial concentrations and (ii)…
We propose accurate computable error bounds for quantities of interest in plane-wave electronic structure calculations, in particular ground-state density matrices and energies, and interatomic forces. These bounds are based on an…
The implementation of the orbital minimization method (OMM) for solving the self-consistent Kohn-Sham (KS) problem for electronic structure calculations in a basis of non-orthogonal numerical atomic orbitals of finite-range is reported. We…
We present a basis-set-free approach to the variational quantum eigensolver using an adaptive representation of the spatial part of molecular wavefunctions. Our approach directly determines system-specific representations of qubit…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…