Related papers: Large scale GW calculations
Full waveform inversion (FWI) enables us to obtain high-resolution velocity models of the subsurface. However, estimating the associated uncertainties in the process is not trivial. Commonly, uncertainty estimation is performed within the…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
In the last decade, computational studies of liquid water have mostly concentrated on ground state properties. However recent spectroscopic measurements have been used to infer the structure of water, and the interpretation of optical and…
We report the first electronic structure calculation performed on a quantum computer without exponentially costly precompilation. We use a programmable array of superconducting qubits to compute the energy surface of molecular hydrogen…
Linear scaling quantum chemical methods for Density Functional Theory are extended to the condensed phase at the $\Gamma$-point. For the two-electron Coulomb matrix, this is achieved with a tree-code algorithm for fast Coulomb summation [J.…
To obtain the waveform template of gravitational waves (GWs), substantial computational resources and exceedingly high precision are often required. In the previous study [JCAP 11 (2023) 070], we efficiently and accurately calculate GW…
We demonstrate the feasibility of quantum computing for large-scale, realistic chemical systems through the development of a new interface using a quantum circuit simulator and CP2K, a highly efficient first-principles calculation software.…
The GW approximation is a cornerstone of many-body perturbation theory for computing single-particle excitations, yet it fundamentally breaks down in strongly correlated systems where the single-reference picture fails. To overcome this…
While most work on the quantum simulation of chemistry has focused on computing energy surfaces, a similarly important application requiring subtly different algorithms is the computation of energy derivatives. Almost all molecular…
A novel method, the Gaussian Integral Method (GIM), is presented for calculating void fractions in Computational Fluid Dynamics-Discrete Element Method (CFD-DEM) simulations. GIM is versatile and applicable to various grid types, including…
To avoid the combinatorial computational cost of configuration interaction (CI), we have previously introduced the symmetric tensor decomposition CI (STD-CI) method, where we take advantage of the antisymmetric nature of the electronic wave…
We developed a fast numerical methodfor complex symmetric shifted linear systems, which is motivated by the quantum-mechanical (electronic-structure) theory in nanoscale materials. The method is named shifted Conjugate Orthogonal Conjugate…
In this work we compare two fundamentally different approaches to the electronic transport in deformed graphene: a) the condensed matter approach in which current flow paths are obtained by applying the non-equilibrium Green's function…
In this paper, we demonstrate the efficiency of simulations via direct computation of the partition function under various macroscopic conditions, such as different temperatures or volumes. The method can compute partition functions by…
Simulations of interacting electrons and bosons out of equilibrium, starting from first principles and aiming at realistic multiscale scenarios, is a grand theoretical challenge. Here, using the formalism of nonequilibrium Green's functions…
Density-functional theory (DFT) has revolutionized computer simulations in chemistry and material science. A faithful implementation of the theory requires self-consistent calculations. However, this effort involves repeatedly diagonalizing…
The Quantum Fourier transform (QFT) is a key ingredient in most quantum algorithms. We have compared various spin-based quantum computing schemes to implement the QFT from the point of view of their actual time-costs and the accuracy of the…
We outline a strategy to compute deeply inelastic scattering structure functions using a hybrid quantum computer. Our approach takes advantage of the representation of the fermion determinant in the QCD path integral as a quantum mechanical…
We present an ab initio approach to electronic transport in nanoscale systems which includes electronic correlations through the GW approximation. With respect to Landauer approaches based on density-functional theory (DFT), we introduce a…
The quantum dynamics of correlated fermionic or bosonic many-body systems following external excitation can be successfully studied using nonequilibrium Green functions (NEGF) or reduced density matrix methods. Approximations are introduced…