Related papers: QBIOL: A quantum bioelectrochemical software based…
Accurately predicting enzyme functionality remains one of the major challenges in computational biology, particularly for enzymes with limited structural annotations or sequence homology. We present a novel multimodal Quantum Machine…
Quantum technologies leverage the laws of quantum physics to achieve performance advantages in applications ranging from computing to communications and sensing. They have been proposed to have a range of applications in biological science.…
In this introductory review, we focus on applications of quantum computation to problems of interest in physics and chemistry. We describe quantum simulation algorithms that have been developed for electronic-structure problems,…
Computer simulations have become a very powerful tool for scientific research. Given the vast complexity that comes with many open scientific questions, a purely analytical or experimental approach is often not viable. For example,…
Quantum chemistry simulations of some industrially relevant molecules are reported, employing variational quantum algorithms for near-term quantum devices. The energies and dipole moments are calculated along the dissociation curves for…
Photosynthesis is an important and complex physical process in nature, whose comprehensive understanding would have many relevant industrial applications, for instance in the field of energy production. In this paper we propose a quantum…
The fundamental problem faced in quantum chemistry is the calculation of molecular properties, which are of practical importance in fields ranging from materials science to biochemistry. Within chemical precision, the total energy of a…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
Quantum stochastic differential equations have been used to describe the dynamics of an atom interacting with the electromagnetic field via absorption/emission processes. Here, by using the full quantum stochastic Schroedinger equation…
Quantum simulation is a leading candidate for demonstrating practical quantum advantage over classical computation, as it is believed to provide exponentially more compute power than any classical system. It offers new means of studying the…
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,…
Quantum harmonic oscillators, or qumodes, provide a promising and versatile framework for quantum computing. Unlike qubits, which are limited to two discrete levels, qumodes have an infinite-dimensional Hilbert space, making them…
Accurate and efficient prediction of electronic wavefunctions is central to ab initio molecular dynamics (AIMD) and electronic structure theory. However, conventional ab initio methods require self-consistent optimization of electronic…
Computational chemistry allows researchers to experiment in sillico: by running a computer simulations of a biological or chemical processes of interest. Molecular dynamics with molecular mechanics model of interactions simulates N-body…
Stochastic processes play a fundamental role in physics, mathematics, engineering and finance. One potential application of quantum computation is to better approximate properties of stochastic processes. For example, quantum algorithms for…
Quantum computing enables parallelism through superposition and entanglement and offers advantages over classical computing architectures. However, due to the limitations of current quantum hardware in the noisy intermediate-scale quantum…
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…
The quantum stochastic drift protocol, also known as qDRIFT, has become a popular algorithm for implementing time-evolution of quantum systems using randomised compiling. In this work we develop qFLO, a higher order randomised algorithm for…
Motivation: Agent-based modeling is an indispensable tool for studying complex biological systems. However, existing simulators do not always take full advantage of modern hardware and often have a field-specific software design. Results:…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…