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Phonon calculations based on first principle electronic structure theory, such as the Kohn-Sham density functional theory, have wide applications in physics, chemistry and material science. The computational cost of first principle phonon…
Accurately simulating long-time dynamics of many-body systems is a challenge in both classical and quantum computing due to the accumulation of Trotter errors. While low-order Trotter-Suzuki decompositions are straightforward to implement,…
The problem of super-resolution compressive sensing (SR-CS) is crucial for various wireless sensing and communication applications. Existing methods often suffer from limited resolution capabilities and sensitivity to hyper-parameters,…
In this paper we consider the Boothby-Wang construction over twist 1 stage 3 Bott orbifolds given in terms of the log pair $(S_{\bf n},\Delta_{\bf m})$. We give explicit constant scalar curvature (CSC) Sasaki metrics either directly from…
We report on a multiband microscopic theory of many-exciton complexes in self-assembled quantum dots. The single particle states are obtained by three methods: single-band effective-mass approximation, the multiband $k\cdot p$ method, and…
A universal quantum computer can simulate diverse quantum systems, with electronic structure for chemistry offering challenging problems for practical use cases around the hundred-qubit mark. While current quantum processors have reached…
We use fully self-consistent GW calculations on diamond and silicon carbide to reparametrize the Heyd-Scuseria-Ernzerhof exact exchange density functional for use in band structure calculations of semiconductors and insulators. We show that…
We present an efficient orbital optimization procedure that combines the highly GPU accelerated, spin-adapted density matrix renormalization group (DMRG) method with the complete active space self-consistent field (CAS-SCF) approach for…
We present our recent effort to develop a GPGPU program to calculate 52 channels of the Nambu-Bethe-Salpeter (NBS) wave functions in order to study the baryon interactions, from nucleon-nucleon to $\Xi-\Xi$, from lattice QCD. We adopt CUDA…
Controlled doping and understanding its underlying microscopic mechanisms is crucial for advancement of nanoscale electronic technologies, especially in semiconducting single-wall carbon nanotubes (s-SWNTs), where adsorbed counterions are…
We present a method of filter diagonalization for shell-model calculations. This method is based on the Sakurai and Sugiura (SS) method, but extended with help of the shifted complex orthogonal conjugate gradient (COCG) method. A salient…
Real-space grids are a powerful alternative for the simulation of electronic systems. One of the main advantages of the approach is the flexibility and simplicity of working directly in real space where the different fields are discretized…
Methods exhibiting linear scaling with respect to the size of the system, so called O(N) methods, are an essential tool for the calculation of the electronic structure of large systems containing many atoms. They are based on algorithms…
A promising approach to study condensed-matter systems is to simulate them on an engineered quantum platform. However, achieving the accuracy needed to outperform classical methods has been an outstanding challenge. Here, using eighteen…
Carbon nanomembranes (CNMs) are nanometer-thin disordered carbon materials that are suitable for a range of applications, from energy generation and storage, through to water filtration. The structure-property relationships of these…
We present a new pseudospectral algorithm for the calculation of the structure of atoms in strong magnetic fields. We have verified this technique for one, two and three-electron atoms in zero magnetic fields against laboratory results and…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
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 present a real-space computational method called treecode-accelerated Green Iteration (TAGI) for all-electron Kohn-Sham Density Functional Theory. TAGI is based on a reformulation of the Kohn-Sham equations in which the eigenvalue…
Lithium-Sulfur batteries (LSBs) are believed to have a high potential for aerospace applications due to their high gravimetric energy density. However, despite decades of research and advances, they still suffer from poor rate capability…