Related papers: Advancing Quantum Many-Body GW Calculations on Exa…
The recent advancement of quantum computer hardware offers the potential to simulate quantum many-body systems beyond the capability of its classical counterparts. However, most current works focus on simulating the ground-state properties…
Quantum computing is moving beyond its early stage and seeking for commercial applications in chemical and biomedical sciences. In the current noisy intermediate-scale quantum computing era, quantum resource is too scarce to support these…
Resolving the most fundamental questions in cosmology requires simulations that match the scale, fidelity, and physical complexity demanded by next-generation sky surveys. To achieve the realism needed for this critical scientific…
Variational quantum algorithms (VQAs) are increasingly being applied in simulations of strongly-bound (covalently bonded) systems using full molecular orbital basis representations. The application of quantum computers to the weakly-bound…
Capturing the correlation emerging between constituents of many-body systems accurately is one of the key challenges for the appropriate description of various systems whose properties are underpinned by quantum mechanical fundamentals.…
We perform a series of calculations using simulated QPUs, accelerated by the NVIDIA CUDA-Q platform, focusing on a molecular analog of an amine-functionalized metal-organic framework (MOF), a promising class of materials for CO$_2$ capture.…
Variational Quantum Eigensolvers (VQEs) represent a promising approach to computing molecular ground states and energies on modern quantum computers. These approaches use a classical computer to optimize the parameters of a trial wave…
Mainstream machine-learning techniques such as deep learning and probabilistic programming rely heavily on sampling from generally intractable probability distributions. There is increasing interest in the potential advantages of using…
Adiabatic quantum computing has evolved in recent years from a theoretical field into an immensely practical area, a change partially sparked by D-Wave System's quantum annealing hardware. These multimillion-dollar quantum annealers offer…
$GW$ is an accurate method for computing electron addition and removal energies of molecules and solids. In a conventional $GW$ implementation, however, its computational cost is $O(N^4)$ in the system size $N$, which prohibits its…
Quantum circuit execution is the central task in quantum computation. Due to inherent quantum-mechanical constraints, quantum computing workflows often involve a considerable number of independent measurements over a large set of slightly…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
In recent years, neural network quantum states (NNQS) have emerged as powerful tools for the study of quantum many-body systems. Electronic structure calculations are one such canonical many-body problem that have attracted significant…
The field of neural quantum states has recently experienced a tremendous progress, making them a competitive tool of computational quantum many-body physics. However, their largest achievements to date mostly concern interacting spin…
Lattice field theory, along with its algorithmic and hardware ecosystems, has been at the forefront of computational particle and nuclear physics. It continues to deliver impressive results on the hadronic spectrum, structure, decays, and…
The challenge posed by the many-body problem in quantum physics originates from the difficulty of describing the non-trivial correlations encoded in the exponential complexity of the many-body wave function. Here we demonstrate that…
The numerical solution of the Kadanoff-Baym nonlinear integro-differential equations, which yields the non-equilibrium Green's functions (NEGFs) of quantum many-body systems, poses significant computational challenges due to its high…
Quantum computers are becoming practical for computing numerous applications. However, simulating quantum computing on classical computers is still demanding yet useful because current quantum computers are limited because of computer…
The ability to perform ab initio molecular dynamics simulations using potential energies calculated on quantum computers would allow virtually exact dynamics for chemical and biochemical systems, with substantial impacts on the fields of…
We develop an open-source python workflow package, $py$GWBSE to perform automated first-principles calculations within the GW-BSE (Bethe-Salpeter) framework. GW-BSE is a many body perturbation theory based approach to explore the…