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In this article, we present a new unified finite element method (UFEM) for simulation of general Fluid-Structure interaction (FSI) which has the same generality and robustness as monolithic methods but is significantly more computationally…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
This study established a quantum-classical hybrid framework that integrates quantum computing paradigm with meshfree finite particle method. By harnessing quantum superposition and entanglement, it hybridized the critical computational…
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion…
We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…
We present a novel multi-scale embedding scheme that links conventional QM/MM embedding and bootstrap embedding (BE) to allow simulations of large chemical systems on limited quantum devices. We also propose a mixed-basis BE scheme that…
Recent variational studies have demonstrated that the strongly correlated ground states of the fractional quantum Hall (FQH) effect can be captured using machine learning approaches starting from no prior knowledge of the underlying…
The design and control of atomic-scale spin structures constitute major challenges for spin-based quantum technology platforms, including quantum dots, color centers, and molecular spins. Here, we showcase a strategy for designing the…
A relatively simple low complexity multiuser communication system based on simultaneous code and frequency index modulation (CFIM) is proposed in this paper. The proposed architecture reduces the emitted energy at the transmitter as well as…
Electron transfer at electrode interfaces to molecules in solution or at the electrode surface plays a vital role in numerous technological processes. However, treating these processes requires a unified and accurate treatment of the…
Fluid-structure interaction (FSI) simulation of biological systems presents significant computational challenges, particularly for applications involving large structural deformations and contact mechanics, such as heart valve dynamics.…
We report variational and fixed-node diffusion quantum Monte Carlo (QMC) calculations of anti-ferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. The goal of this study was a systematic investigation of the sensitivity…
Achieving chemical accuracy for molecular simulations remains a central challenge in computational chemistry. Here, we present an embedded correlated wavefunction transfer learning (ECW-TL) framework for accurately simulating molecular…
Quantum-mechanically-driven charge polarization and charge transfer are ubiquitous in biomolecular systems, controlling reaction rates, allosteric interactions, ligand-protein binding, membrane transport, and dynamically-driven structural…
QubitSolve is working on a quantum solution for computational fluid dynamics (CFD). We have created a variational quantum CFD (VQCFD) algorithm and a 2D Software Prototype based on it. By testing the Software Prototype on a quantum…
Quantum computing has shown great potential in various quantum chemical applications such as drug discovery, material design, and catalyst optimization. Although significant progress has been made in quantum simulation of simple molecules,…
For many decades, quantum chemical method development has been dominated by algorithms which involve increasingly complex series of tensor contractions over one-electron orbital spaces. Procedures for their derivation and implementation…
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have the potential to target chemical systems intractable by the most powerful classical computers. However, the resources offered by…
Variational quantum algorithms on bosonic quantum processors are an emerging paradigm for quantum chemistry calculations, exploiting the natural alignment between molecular structure and harmonic oscillator-based hardware. We introduce the…
Modeling electronic systems is an important application for quantum computers. In the context of materials science, an important open problem is the computational description of chemical reactions on surfaces. In this work, we outline a…