Related papers: INAQS, a generic interface for non-adiabatic QM/MM…
Over the last century, a large number of physical and mathematical developments paired with rapidly advancing technology have allowed the field of quantum chemistry to advance dramatically. However, the lack of computationally efficient…
Digital quantum simulation on quantum systems require algorithms that can be implemented using finite quantum resources. Recent studies have demonstrated digital quantum simulation of open quantum systems on Noisy Intermediate-Scale Quantum…
Quantum simulation is one of the key applications of quantum computing, which accelerates research and development in the fields such as chemistry and material science. The recent development of noisy intermediate-scale quantum (NISQ)…
We present an extensive introduction to quantum collision models (CMs), also known as repeated interactions schemes: a class of microscopic system-bath models for investigating open quantum systems dynamics whose use is currently spreading…
Adiabatic quantum computing is a promising route to the computational power afforded by quantum information processing. The recent availability of adiabatic hardware has raised challenging questions about how to evaluate adiabatic quantum…
Understanding and simulating how a quantum system interacts and exchanges information or energy with its surroundings is a ubiquitous problem, one which must be carefully addressed in order to establish a coherent framework to describe the…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Computing the electronic structure of molecules with high precision is a central challenge in the field of quantum chemistry. Despite the enormous success of approximate methods, tackling this problem exactly with conventional computers is…
Digital quantum simulation uses the capabilities of quantum computers to determine the dynamics of quantum systems, which are beyond the computability of modern classical computers. A notoriously challenging task in this field is the…
Simulating physical systems on quantum devices is one of the most promising applications of quantum technology. Current quantum approaches to simulating open quantum systems are still practically challenging on NISQ-era devices, because…
A multiscale QM/classical approach is presented, that is able to model the optical properties of complex nanostructures composed of a molecular system adsorbed on metal nanoparticles. The latter are described by a combined…
We present a polarizable embedding quantum mechanics/molecular mechanics (QM/MM) framework for ground- and excited-state Complete Active Space Self-Consistent Field (CASSCF) calculations on molecules within complex environments, such as…
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,…
This paper reviews Irradiation Driven Molecular Dynamics (IDMD) - a novel computational methodology for atomistic simulations of the irradiation driven transformations of complex molecular systems implemented in the MBN Explorer software…
The structural dynamics of biological macromolecules, such as proteins, DNA/RNA, or complexes thereof, are strongly influenced by protonation changes of their typically many titratable groups, which explains their sensitivity to pH changes.…
State-of-the-art noisy intermediate-scale quantum devices (NISQ), although imperfect, enable computational tasks that are manifestly beyond the capabilities of modern classical supercomputers. However, present quantum computations are…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Quantum Hamiltonian simulation, which simulates the evolution of quantum systems and probes quantum phenomena, is one of the most promising applications of quantum computing. Recent experimental results suggest that Hamiltonian-oriented…
The application of quantum computing to data management has attracted growing interest, yet remains constrained by a limited understanding of how the physical behaviour of quantum devices relates to the structure and difficulty of database…
Besides the intrinsic noise resilience property, nonadiabatic geometric phases are of the fast evolution nature, and thus can naturally be used in constructing quantum gates with excellent performance, i.e., the so-called nonadiabatic…