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The development of accurate and fast numerical schemes for the five fold Boltzmann collision integral represents a challenging problem in scientific computing. For a particular class of interactions, including the so-called hard spheres…
Analog Quantum Simulators offer a route to exploring strongly correlated many-body dynamics beyond classical computation, but their predictive power remains limited by the absence of quantitative error estimation. Establishing rigorous…
The automation of ab initio simulations is essential in view of performing high-throughput (HT) computational screenings oriented to the discovery of novel materials with desired physical properties. In this work, we propose algorithms and…
In this work, we develop a highly efficient representation of functions and differential operators based on Fourier analysis. Using this representation, we create a variational hybrid quantum algorithm to solve static, Schr\"odinger-type,…
A new approach for integration of motion in many-body systems of interacting polyatomic molecules is proposed. It is based on splitting time propagation of pseudo-variables in a modified phase space, while the real translational and…
We calculate two-body scattering phase shifts on a quantum computer using a leading order short-range effective field theory Hamiltonian. The algorithm combines the variational quantum eigensolver and the quantum subspace expansion. As an…
Brownian dynamics of colloidal particles on complex surfaces has found important applications in diverse physical, chemical and biological processes. However, current Brownian dynamics simulation algorithms mostly work for relatively simple…
A new method for implementing the kinetic energy operator for real-space, grid-based electronic structure codes is developed. It is based on multi-order Adaptive Finite Differencing (AFD) and uses atomic pseudo orbitals produced by the…
The prediction of a dielectric breakdown in a high-voltage device is based on criteria that evaluate the electric field along field lines. Therefore it is necessary to efficiently compute the electric field at arbitrary points in space. A…
As quantum computing moves toward fault-tolerant architectures, quantum error correction (QEC) decoder performance is increasingly critical for scalability. Understanding the impact of transitioning from floating-point software to…
Simulating quantum circuits (QC) on high-performance computing (HPC) systems has become an essential method to benchmark algorithms and probe the potential of large-scale quantum computation despite the limitations of current quantum…
We present, within Kohn-Sham Density Functional Theory calculations, a quantitative method to identify and assess the partitioning of a large quantum mechanical system into fragments. We then show how within this framework simple…
Subspace diagonalisation methods have appeared recently as promising means to access the ground state and some excited states of molecular Hamiltonians by classically diagonalising small matrices, whose elements can be efficiently obtained…
An alternative methodology to evaluate two-electron-repulsion integrals based on numerical approximation is proposed. Computational chemistry has branched into two major fields with methodologies based on quantum mechanics and classical…
We have presented some practical consequences on the molecular-dynamics simulations arising from the numerical algorithm published recently in paper Int. J. Mod. Phys. C 16, 413 (2005). The algorithm is not a finite-difference method and…
Boson is one of the most basic types of particles and preserves the commutation relation. An efficient way to measure a bosonic system is important not only for simulating complex physics phenomena of bosons (such as nuclei) on a qubit…
While the treatment of chemically relevant systems containing hundreds or even thousands of electrons remains beyond the reach of quantum devices, the development of quantum-classical hybrid algorithms to resolve electronic correlation…
One of the most promising applications of quantum computers is solving partial differential equations (PDEs). By using the Schrodingerisation technique - which converts non-conservative PDEs into Schrodinger equations - the problem can be…
Particles produced in high energy collisions that are charged under one of the fundamental forces will radiate proportionally to their charge, such as photon radiation from electrons in quantum electrodynamics. At sufficiently high…
We present results on the digital quantum simulations of beam-splitter and squeezing interactions. The bosonic hamiltonians are mapped to qubits and then digitalized in order to implement them in the IBM quantum devices. We use error…