Related papers: QBIOL: A quantum bioelectrochemical software based…
Interactions of molecules with their environment influence the course and outcome of almost all chemical reactions. However, classical computers struggle to accurately simulate complicated molecule-environment interactions because of the…
The capacity to predict and control bioprocesses is perhaps one of the most important objectives of biotechnology. Computational simulation is an established methodology for the design and optimization of bioprocesses, where the finite…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
We use the benefits and components of classical computers every day. However, there are many types of problems which, as they grow in size, their computational complexity grows larger than classical computers will ever be able to solve.…
We present and open source a quantum circuit simulator tailored to chemistry applications. More specifically, our simulator can compute the Born-rule probabilities of samples obtained from circuits containing passive fermionic linear…
We introduce \textsc{qcmath}, a user-friendly quantum chemistry software tailored for electronic structure calculations, implemented using the Wolfram Mathematica language and available at \url{https://github.com/LCPQ/qcmath}. This…
Continuous-time stochastic processes pervade everyday experience, and the simulation of models of these processes is of great utility. Classical models of systems operating in continuous-time must typically track an unbounded amount of…
In this study, we explore the use of molecules and molecular electronics for quantum computing. We construct one-qubit gates using one-electron scattering in molecules, and two-qubit controlled-phase gates using electron-electron scattering…
Conventional information processors freely convert information between different physical carriers to process, store, or transmit information. It seems plausible that quantum information will also be held by different physical carriers in…
Bacteria generally live in complicated structures called biofilms, consisting of communicating bacterial colonies and extracellular polymeric substance (EPS). Since biofilms are related to detrimental effects such as infection or antibiotic…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
There are many problems in biochemistry that are difficult to study experimentally. Simulation methods are appealing due to direct availability of atomic coordinates as a function of time. However, direct molecular simulations are…
In this proceedings we present Qibocal, an open-source software package for calibration and characterization of quantum processing units (QPUs) based on the Qibo framework. Qibocal is specifically designed for self-hosted QPUs and provides…
We present a computational platform for modeling chemical reactions in complex molecular environments, focused on ligand-protein binding in drug discovery. The platform implements our new quantum-in-quantum-in-classical (QM/QM/MM)…
Quantum simulation offers a route to study open-system molecular dynamics in non-perturbative regimes by programming the interactions among electronic, vibrational, and environmental degrees of freedom on similar energy scales. Trapped-ion…
Simulations of biomolecules have enormous potential to inform our understanding of biology but require extremely demanding calculations. For over twenty years, the Folding@home distributed computing project has pioneered a massively…
Numerical computations have become a pillar of all modern quantitative sciences. Any computation involves modeling--even if often this step is not made explicit--and any model has to neglect details while still being physically accurate.…
The molecular energies of chemical systems have been successfully calculated on quantum computers, however, more attention has been paid to the dynamic process of chemical reactions in practical application, especially in catalyst design,…
Quantum computing promises to revolutionize several scientific and technological domains through fundamentally new ways of processing information. Among its most compelling applications is digital quantum simulation, where quantum computers…
We define BioScapeL, a stochastic pi-calculus in 3D-space. A novel aspect of BioScapeL is that entities have programmable locations. The programmer can specify a particular location where to place an entity, or a location relative to the…