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By partitioning the electron density into subsystem contributions, the Frozen Density Embedding (FDE) formulation of subsystem DFT has recently emerged as a powerful tool for reducing the computational scaling of Kohn--Sham DFT. To date,…
Computational Fluid Dynamics (CFD) is central to science and engineering, but faces severe scalability challenges, especially in high-dimensional, multiscale, and turbulent regimes. Traditional numerical methods often become prohibitively…
Auxiliary Field Quantum Monte Carlo (AFQMC) has emerged as a powerful framework for treating strongly correlated electronic systems, offering a favorable balance between computational cost and accuracy. In this paper, we present a novel…
Time domain simulations of electromagnetic problems are highly valuable in engineering applications, as they allow for the analysis of transient behavior and broadband responses. These simulations utilize time stepping schemes, where each…
A computational fluid dynamics (CFD) simulation framework for fluid-flow prediction is developed on the Tensor Processing Unit (TPU) platform. The TPU architecture is featured with accelerated dense matrix multiplication, large high…
We formulate a quantum embedding algorithm in real-space for the simultaneous theoretical treatment of nonlocal electronic correlations and disorder, the coherent cellular dynamical mean-field theory (C-CDMFT). This algorithm combines the…
As quantum computers scale, single-chip architectures face inherent limitations in qubit count. It drives the need for modular quantum computing and Quantum Data Centers (QDCs), where multiple quantum processor units (QPUs) are…
Despite the recent progress in quantum computational algorithms for chemistry, there is a dearth of quantum computational simulations focused on material science applications, especially for the energy sector, where next generation sorbing…
We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave…
We develop a GPU-accelerated hybrid quantum Monte Carlo (QMC) algorithm to solve the fundamental yet difficult problem of $U(1)$ gauge field coupled to fermions, which gives rise to a $U(1)$ Dirac spin liquid state under the description of…
The connect-fill-run workflow paradigm, widely adopted in mature software engineering, accelerates collaborative development. However, computational chemistry, computational materials science, and computational biology face persistent…
We present a large-scale experimental study of quantum-computing-based molecular simulation carried out on IQM's Sirius 24-qubit superconducting processor, utilizing up to 16 operational qubits. The work employs Sample-based Quantum…
We develop a software package libEMMI\_MGFD for 3D frequency-domain marine controlled-source electromagnetic (CSEM) modelling and inversion. It is the first open-source C program tailored for geometrical multigrid (GMG) CSEM simulation. An…
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson occupation which is necessary for many other wave function…
One of the goals in the development of large scale electronic structure methods is to perform calculations explicitly for a localised region of a system, while still taking into account the rest of the system outside of this region. An…
In this work, we present a computational formulation based on continuum mechanics to study the interaction of fluid membranes embedded with semiflexible filaments. This is motivated by systems in membrane biology, such as cytoskeletal…
A quantitative description of the excited electronic states of point defects and impurities is crucial for understanding materials properties, and possible applications of defects in quantum technologies. This is a considerable challenge…
Computational fluid dynamics (CFD) is a branch of fluid mechanics that uses numerical methods to solve fluid flows. The finite volume method (FVM) is an important one. In FVM, space is discretized to many grid cells. When the number of grid…