Related papers: Automated Workflow for Accurate High-Throughput GW…
Comparing two probability measures supported on heterogeneous spaces is an increasingly important problem in machine learning. Such problems arise when comparing for instance two populations of biological cells, each described with its own…
We apply the renormalized singles with correlation (RSc) Green's function in the $GW$ approximation to calculate accurate quasiparticle (QP) energies and orbitals. The RSc Green's function includes all orders of singles contributions from…
Phase diagrams (PDs) illustrate the relative stability of competing phases under varying conditions, serving as critical tools for synthesizing complex materials. Reliable phase diagrams rely on precise free energy calculations, which are…
Wavefield reconstruction inversion (WRI) has been considered a potential solution to the issue of local minima inherent in conventional full waveform inversion (FWI) methods. However, most current WRI research has been confined to 2D…
In a previous work it was shown that the inclusion of exact exchange is essential for a first principles description of both the electronic- and the vibrational properties of TiSe$_2$, M. Hellgren et al. [Phys. Rev. Lett. 119, 176401…
Efficient estimation of nonlinear functions of quantum states is crucial for various key tasks in quantum computing, such as entanglement spectroscopy, fidelity estimation, and feature analysis of quantum data. Conventional methods using…
Functionals of the meta-generalized gradient approximation (MGGA) are nowadays widely used in chemistry and solid-state physics for the simulation of electronic systems like molecules, solids, or surfaces. Due to their dependency on the…
The variational preparation of complex quantum states using the quantum approximate optimization algorithm (QAOA) is of fundamental interest, and becomes a promising application of quantum computers. Here, we systematically study the…
Efficient encoding of classical data into quantum circuits is a critical challenge that directly impacts the scalability of quantum algorithms. In this work, we present an automated compilation framework for resource-aware quantum data…
This paper introduces WhereWulff, a semi-autonomous workflow for modeling the reactivity of catalyst surfaces. The workflow begins with a bulk optimization task that takes an initial bulk structure, and returns the optimized bulk geometry…
For quantum computing (QC) to emerge as a practically indispensable computational tool, there is a need for quantum protocols with an end-to-end practical applications -- in this instance, fluid dynamics. We debut here a high performance…
Wannier tight-binding models are effective models constructed from first-principles calculations. As such, they bridge a gap between the accuracy of first-principles calculations and the computational simplicity of effective models. In this…
This paper presents a proof-of-concept for integrating quantum hardware with real-time digital simulator (RTDS) to model and control modern power systems, including renewable energy resources. Power flow (PF) analysis and optimal power flow…
Algorithms based on the particle flow approach are becoming increasingly utilized in collider experiments due to their superior jet energy and missing energy resolution compared to the traditional calorimeter-based measurements. Such…
Loading classical data into quantum computers represents an essential stage in many relevant quantum algorithms, especially in the field of quantum machine learning. Therefore, the inefficiency of this loading process means a major…
The accelerated weight histogram (AWH) algorithm is an iterative extended ensemble algorithm, developed for statistical physics and computational biology applications. It is used to estimate free energy differences and expectations with…
The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of…
We present GW calculations of molecules, ordered and disordered solids and interfaces, which employ an efficient contour deformation technique for frequency integration, and do not require the explicit evaluation of virtual electronic…
The Gaussian process state-space model (GPSSM) has attracted extensive attention for modeling complex nonlinear dynamical systems. However, the existing GPSSM employs separate Gaussian processes (GPs) for each latent state dimension,…
We introduce a systematic hierarchy of one-body Green's function methods derived from the $GW$ approximation, constructed by progressively reducing the dynamical content of the self-energy. Starting from the fully dynamical Dyson…