Related papers: Systematically Improvable Numerical Atomic Orbital…
We present SPARC-atomSFE, a spectral finite-element package for accurate and efficient atomic structure calculations within the framework of Kohn-Sham density functional theory. The package supports both all-electron and norm conserving…
The atomization energies of molecules from first-principles density functional approximations improve from the local spin-density approximation (LSDA) to the Perdew-Burke-Ernzerhof (PBE)) generalized gradient approximation (GGA) to the…
In this paper, we present a novel numerical scheme for simulating deformable and extensible capsules suspended in a Stokesian fluid. The main feature of our scheme is a partition-of-unity (POU) based representation of the surface that…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
The nodal structure of bound-state wave functions for one-dimensional quantum systems with quartic energy-momentum dispersion and polynomial potentials is analysed by using the semiclassical approximation and variational approach. For…
We propose herein an extension of truncated spectrum methodologies (TSMs), a non-perturbative numerical approach able to elucidate the low energy properties of quantum field theories. TSMs, in their various flavors, involve a division of a…
The development of small-angle scattering tensor tomography has enabled the study of anisotropic nanostructures in a volume-resolved manner. It is of great value to have reconstruction methods that can handle many different nanostructural…
The natural orbital functional theory (NOFT) has emerged as an alternative formalism to both density functional (DF) and wavefunction methods. In NOFT, the electronic structure is described in terms of the natural orbitals (NOs) and their…
We describe an accurate and scalable implementation for the computation of molecular nuclear magnetic resonance shieldings, J-couplings, and magnetizabilities within nonrelativistic semilocal density functional theory, based on numeric…
Surface acoustic wave (SAW) devices are widely used in modern communication equipment and SAW equations describe the critical physical processes of acoustic-electric conversion in SAW devices. It is very challenging to numerically solve…
A simulation framework that couples atomistic electronic structures to Boltzmann transport formalism is developed and applied to calculate the transport characteristics of thin silicon nanowires (NWs) up to 12nm in diameter. The…
We develop a stochastic formulation of the optimally-tuned range-separated hybrid density functional theory which enables significant reduction of the computational effort and scaling of the non-local exchange operator at the price of…
We develop a well-balanced central-upwind scheme for rotating shallow water model with horizontal temperature and/or density gradients---the thermal rotating shallow water (TRSW). The scheme is designed using the flux globalization…
Quantum annealing is a promising approach for solving combinatorial optimization problems. However, its performance is often limited by the overhead of additional qubits required for embedding logical QUBO models onto quantum annealers.…
The success behind many pseudopotential methods, such as the Projected Augmented Waves (PAW) and the Phillips-Kleinman pseudopotential methods, is that these methods are nearly all electron methods in disguise. For the Phillips-Kleinman and…
We present a method to discretize the Kohn-Sham Hamiltonian matrix in the pseudopotential framework by a small set of basis functions automatically contracted from a uniform basis set such as planewaves. Each basis function is localized…
Galaxies, dark matter haloes, and star clusters have a finite extent, yet most simple dynamical models have an infinite extent. The default method to generate dynamical models with a finite extent is to apply an energy truncation to the…
The rectangular collocation approach makes it possible to solve the Schr\"odinger equation with basis functions that do not have amplitude in all regions in which wavefunctions have significant amplitude. Collocation points can be…
We present a formulation and implementation of the DFT+\textit{U} method within the framework of linear combination of numerical atomic orbitals (NAO). Our implementation not only enables single-point total energy and electronic-structure…
The projection of the eigenfunctions obtained in standard plane-wave first-principle electronic-structure calculations into atomic-orbital basis sets is proposed as a formal and practical link between the methods based on plane waves and…