Related papers: Scalable GW software for quasiparticle properties …
Blind continuous gravitational-wave (CWs) searches are a significant computational challenge due to their long duration and weak amplitude of the involved signals. To cope with such problem, the community has developed a variety of…
Obtaining a precise form for the predicted gravitational wave (GW) spectrum from a phase transition is a topic of great relevance for beyond Standard Model (BSM) physicists. Currently, the most sophisticated semi-analytic framework for…
The quantum approximate optimization algorithm (QAOA) is an approach for near-term quantum computers to potentially demonstrate computational advantage in solving combinatorial optimization problems. However, the viability of the QAOA…
Overdecomposition has emerged as a powerful and sometimes essential technique in parallel programming. Many application domains or frameworks, including those based on adaptive mesh refinements, or tree codes use it. Charm++ is a parallel…
Excited-state calculations, notably for quasiparticle band structures, are nowadays routinely performed within the GW approximation for the electronic self-energy. Nevertheless, certain numerical approximations and simplifications are still…
We describe QWalk, a new computational package capable of performing Quantum Monte Carlo electronic structure calculations for molecules and solids with many electrons. We describe the structure of the program and its implementation of…
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 investigate the wave effects of gravitational waves (GWs) using numerical simulations with the finite element method (FEM) based on the publicly available code {\it deal.ii}. We robustly test our code using a point source monochromatic…
We present results for the electronic structure of plutonium by using a recently developed quasiparticle self-consistent $GW$ method (\qsgw). We consider a paramagnetic solution without spin-orbit interaction as a function of volume for the…
Recent progress in Graph Neural Networks (GNNs) for modeling atomic simulations has the potential to revolutionize catalyst discovery, which is a key step in making progress towards the energy breakthroughs needed to combat climate change.…
We propose a method for performing software pipelining on quantum for-loop programs, exploiting parallelism in and across iterations. We redefine concepts that are useful in program optimization, including array aliasing, instruction…
We demonstrate a highly efficient GPU implementation of the Wannier interpolation of electron-phonon matrix elements in the EPW code. Building on a systematic analysis of the computational complexity of the algorithm for electron-phonon…
Common G$_0$W$_0$ implementations rely on numerical or analytical frequency integration to determine the G$_0$W$_0$ self-energy, which results in a variety of practical complications. Recently, we demonstrated an exact connection between…
Through the Non-Equilibrium Green's Function (NEGF) formalism, quantum-scale device simulation can be performed with the inclusion of electron-phonon scattering. However, the simulation of realistically sized devices under the NEGF…
Current algorithms for large-scale industrial optimization problems typically face a trade-off: they either require exponential time to reach optimal solutions, or employ problem-specific heuristics. To overcome these limitations, we…
The 2-D discrete wavelet transform (DWT) can be found in the heart of many image-processing algorithms. Until recently, several studies have compared the performance of such transform on various shared-memory parallel architectures,…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
We apply the quasiparticle self-consistent GW method (QSGW) to slab models of ionic materials, LiF, KF, NaCl, MgO, and CaO, under electric field. Then we obtain the optical dielectric constants E(Slab) from the differences of the slopes of…
A first-principles computational study is presented of various phases of LiAlO$_2$.The $\beta$ and $\gamma$ tetrahedral phases are found to be very close in energy with the $\gamma$ phase having the lowest energy. The octahedral $\alpha$…
We develop a scalable architecture for quantum computation using controllable electrons of double-dot molecules coupled to a microwave stripline resonator on a chip, which satisfies all Divincenzo criteria. We analyze the performance and…