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The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
For D-dimensional weakly interacting topological insulators in certain symmetry classes, the topological invariant can be calculated from a D- or (D+1)-dimensional integration over a certain curvature function that is expressed in terms of…
The integral equation method is widely used in numerical simulations of 2D/3D acoustic and electromagnetic scattering problems, which needs a large number of values of the Green's functions. A significant topic is the scattering problems in…
The structural flexibility of the exponential propagation iterative methods of Runge-Kutta type (EPIRK) enables construction of particularly efficient exponential time integrators. While the EPIRK methods have been shown to perform well on…
We describe some exact high-energy properties of a single Anderson impurity connected to two noninteracting leads in a nonequilibrium steady state. In the limit of high bias voltages, and also in the high-temperature limit at thermal…
Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient…
The Anderson model for a magnetic impurity in a one-dimensional quasicrystal is studied using the numerical renormalization group (NRG). The main focus is elucidating the physics at the critical point of the Aubry-Andre (AA) Hamiltonian,…
We show that the Ruderman-Kittel-Kasua-Yoisida interaction between overscreened spins in two channel Kondo impurity systems is a relevant perturbation when the number of impurities N is greater than 3 driving the system to a new quantum…
We describe a method to automatically generate an ion implantation recipe, a set of energies and fluences, to produce a desired defect density profile in a solid using the fewest required energies. We simulate defect density profiles for a…
Quantum chemistry simulations that accurately predict the properties of materials are among the most highly anticipated applications of quantum computing. It is widely believed that simulations running on quantum computers will allow for…
We integrate the all-electron electronic structure code FHI-aims into the general ChemShell package for solid-state embedding (QM/MM) calculations. A major undertaking in this integration is the implementation of pseudopotential…
Hybrid spectral-spatial representations are introduced to rapidly calculate periodic scalar and dyadic Green's functions of the Helmholtz equation for 2D and 3D configurations with a 1D (linear) periodicity. The presented schemes work…
We present an infinite Grassmann time-evolving matrix product operator method for quantum impurity problems, which directly works in the steady state. The method embraces the well-established infinite matrix product state algorithms with…
The number of distinguishable inherent structures of a liquid is the key component to understanding the thermodynamics of glass formers. In the case of hard potential systems such as hard discs, spheres and ellipsoids, an inherent structure…
We investigate physical properties of an Anderson impurity embedded in the bulk of a topological insulator. The slave-boson mean-field approximation is used to account for the strong electron correlation at the impurity. Different from the…
In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's function theory also naturally addresses the case where the…
A boundary integral equation method for the 3-D Helmholtz equation in multilayered media with many quasi-periodic layers is presented. Compared with conventional quasi-periodic Green's function method, the new method is robust at all…
To overcome the performance limitations in modern computing, such as the power wall, emerging computing paradigms are gaining increasing importance. Approximate computing offers a promising solution by substantially enhancing energy…
Quantum impurity models (QIMs) are ubiquitous throughout physics. As simplified toy models they provide crucial insights for understanding more complicated strongly correlated systems, while in their own right are accurate descriptions of…
The curvature effect on a quantum dot with impurity is investigated. The model is considered on the Lobachevsky plane. The confinement and impurity potentials are chosen so that the model is explicitly solvable. The Green function as well…