Related papers: Scalable GW software for quasiparticle properties …
Simulations of quantum chemistry and quantum materials are believed to be among the most important potential applications of quantum information processors, but realizing practical quantum advantage for such problems is challenging. Here,…
We present theoretical calculations for the spectral functions and single-particle densities of states of the two-dimensional electron gas in semiconductor quantum wells at different electron densities using the GW+cumulant method. We…
The dielectric response function and its inverse are crucial physical quantities in materials science. We propose an accurate and efficient strategy to invert the dielectric function matrix. The GW approximation, a powerful approach to…
The full-potential linearized augmented-plane wave (FP-LAPW) method is well known to enable most accurate calculations of the electronic structure and magnetic properties of crystals and surfaces. The implementation of atomic forces has…
We present DeepSSM, an open-source code powered by neural networks (NNs) to emulate gravitational wave (GW) spectra produced by sound waves during cosmological first-order phase transitions in the radiation-dominated era. The training data…
By their very nature, Spin Waves (SWs) with different frequencies can propagate through the same waveguide without affecting each other, while only interfering with their own species. Therefore, more SW encoded data sets can coexist,…
CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
We present the SLIM (https://github.com/slimgroup) open-source software framework for computational geophysics, and more generally, inverse problems based on the wave-equation (e.g., medical ultrasound). We developed a software environment…
The $GW$ approximation has recently gained increasing attention as a viable method for the computation of deep core-level binding energies as measured by X-ray photoelectron spectroscopy (XPS). We present a comprehensive benchmark study of…
We introduce a numerical method to simulate nonlinear open quantum dynamics of a particle in situations where its state undergoes significant expansion in phase space while generating small quantum features at the phase-space Planck scale.…
Hybrid opto, electro, and mechanical systems operating at several GHz offer extraordinary opportunities for the coherent control of opto-electronic excitations down to the quantum limit. We introduce here a monolithic platform for GHz…
The computational cost of exact methods for quantum simulation using classical computers grows exponentially with system size. As a consequence, these techniques can only be applied to small systems. By contrast, we demonstrate that quantum…
We describe portable software to simulate universal quantum computers on massive parallel computers. We illustrate the use of the simulation software by running various quantum algorithms on different computer architectures, such as a IBM…
A commonly held view in the turbomachinery community is that finite element methods are not well-suited for very large-scale thermomechanical simulations. We seek to dispel this notion by presenting performance data for a collection of…
The matched filtering paradigm is the mainstay of gravitational wave (GW) searches from astrophysical coalescing compact binaries. The compact binary coalescence (CBC) search pipelines perform the matched filter between the GW detector's…
We compare recently proposed methods to compute the electronic state energies of the water molecule on a quantum computer. The methods include the phase estimation algorithm based on Trotter decomposition, the phase estimation algorithm…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
The GW approximation has been widely accepted as an ab initio tool for calculating defect levels with many-electron effect included. However, the GW simulation cost increases dramatically with the system size, and, unfortunately, large…
An efficient numerical algorithm is presented for massively parallel simulations of dispersion-managed wavelength-division-multiplexed optical fiber systems. The algorithm is based on a weak nonlinearity approximation and independent…