Related papers: QBMMlib: A library of quadrature-based moment meth…
QAssemble is a pure-Python package for the quantum many-body problem. It implements various functional approaches, such as tight-binding, Hartree-Fock, and GW approximations within a unified object-oriented architecture. Each physical…
We introduce and discuss a hybrid quantum-mechanics molecular-mechanics (QM-MM) approach for Car-Parrinello DFT simulations with pseudopotentials and planewaves basis, designed for the treatment of periodic systems. In this implementation…
Machine learning potentials (MLP) have revolutionized the field of atomistic simulations by describing the atomic interactions with the accuracy of electronic structure methods at a small fraction of the costs. Most current MLPs construct…
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational capabilities in many areas of chemical research by bringing…
Quadrature by Expansion (QBX) is a quadrature method for approximating the value of the singular integrals encountered in the evaluation of layer potentials. It exploits the smoothness of the layer potential by forming locally-valid…
We describe libhmm, a C++20 library for Hidden Markov Model parameter estimation, sequence decoding, and model selection. libhmm addresses two gaps in existing software: the absence of a well-maintained, zero-dependency C++ HMM library…
To evaluate a quantum circuit on a quantum processor, one must find a mapping from circuit qubits to processor qubits and plan the instruction execution while satisfying the processor's constraints. This is known as the qubit mapping and…
Computing accurate periodic responses in strongly nonlinear or even non-smooth vibration systems remains a fundamental challenge in nonlinear dynamics. Existing numerical methods, such as the Harmonic Balance Method (HBM) and the Shooting…
Matrix product states provide a natural entanglement basis to represent a quantum register and operate quantum gates on it. This scheme can be materialized to simulate a quantum adiabatic algorithm solving hard instances of a NP-Complete…
We present a scalable algorithm for solving the transport equation in two and three spatial dimensions for variable grid sizes and discrete velocities on a fault-tolerant universal quantum computer. As a proof of concept of our quantum…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
The Lattice Boltzmann method (LBM) is a well-established mesoscopic approach for simulating fluid dynamics by evolving particle distribution functions on discrete lattices. While the LBM is highly parallelizable on classical hardware, its…
Quantum computing is emerging as a new computing resource that could be superior to conventional computing for certain classes of optimization problems. However, in principle, most existing approaches to quantum optimization are intended to…
We propose a quantum algorithm for the linear advection-diffusion equation (ADE) Lattice-Boltzmann method (LBM) that leverages dynamic circuits. Dynamic quantum circuits allow for an optimized collision-operator quantum algorithm,…
KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily…
Quantum algorithms to integrate nonlinear PDEs governing flow problems are challenging to discover but critical to enhancing the practical usefulness of quantum computing. We present here a near-optimal, robust, and end-to-end quantum…
We present QuantumLLMInstruct (QLMMI), an innovative dataset featuring over 500,000 meticulously curated instruction-following problem-solution pairs designed specifically for quantum computing - the largest and most comprehensive dataset…
A successful Machine Learning (ML) model implementation requires three main components: training dataset, suitable model architecture and training procedure. Given dataset and task, finding an appropriate model might be challenging. AutoML,…
Solving linear systems of equations is a common problem that arises both on its own and as a subroutine in more complex problems: given a matrix A and a vector b, find a vector x such that Ax=b. We consider the case where one doesn't need…
In the era of quantum computing, the emergence of quantum computers and subsequent advancements have led to the development of various quantum algorithms capable of solving linear equations and eigenvalues, surpassing the pace of classical…