Related papers: TUNA: A streamlined quantum chemistry program for …
In this article we report the release of a new program for calculating the emissivity of atomic transitions. The program, which can be obtained with its documentation from our website www.scienceware.net, passed various rigorous tests and…
Chemistry and materials science are widely regarded as potential killer application fields for quantum hardware. While the dream of unlocking unprecedented simulation capabilities remains compelling, quantum algorithm development must adapt…
Quantum computing is emerging as a promising technology, which is built on the principles of subatomic physics. By the time of writing, fully fledged practical quantum computers are not widely available. But research and development are…
Understanding the electron clock and the role of complex numbers in quantum mechanics is grounded in the geometry of spacetime, and best expressed with Spacetime Algebra (STA). The efficiency of STA is demonstrated with coordinate-free…
The quantum computation of electronic energies can break the curse of dimensionality that plagues many-particle quantum mechanics. It is for this reason that a universal quantum computer has the potential to fundamentally change…
The difficulty of simulating quantum systems, well-known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on…
A highly anticipated use of quantum computers is the simulation of complex quantum systems including molecules and other many-body systems. One promising method involves directly applying a linear combination of unitaries (LCU) to…
Quantum mechanics/molecular mechanics (QM/MM) is a standard computational tool for describing chemical reactivity in systems with many degrees of freedom, including polymers, enzymes, and reacting molecules in complex solvents. However,…
With the rise of deep neural networks for quantum chemistry applications, there is a pressing need for architectures that, beyond delivering accurate predictions of chemical properties, are readily interpretable by researchers. Here, we…
Quantum annealing is a promising paradigm for building practical quantum computers. Compared to other approaches, quantum annealing technology has been scaled up to a larger number of qubits. On the other hand, deep learning has been…
A quantum Matter-Photonics framework is adapted to help scrutinize chemical reaction mechanisms and used to explore a process mapped from chemical tree topological model. The chemical concept of bond knitting/breaking is reformulated via…
We present TUNA, a Vision-Transformer based network adapted from segmentation to flux regression for faint, diffuse radio emission. Trained on LOFAR-like mock observations derived from cosmological simulations, TUNA accurately reconstructs…
A new approach to simulating warm and hot dense matter that combines density functional theory based calculations of the electronic structure to classical molecular dynamics simulations with pair interaction potentials is presented. The new…
In this paper, we introduce a new scheme for the efficient numerical treatment of the electronic Schr\"odinger equation for molecules. It is based on the combination of a many-body expansion, which corresponds to the so-called bond order…
The complexity of biological systems, governed by molecular interactions across hierarchical scales, presents a challenge for computational modeling. While advances in multiomic profiling have enabled precise measurements of biological…
The many-body nature of nuclear physics problems poses significant computational challenges. These challenges become even more pronounced when studying the resonance states of nuclear systems, which are governed by the non-Hermitian…
Quantum physics is a linear theory, so it is somewhat puzzling that it can underlie very complex systems such as digital computers and life. This paper investigates how this is possible. Physically, such complex systems are necessarily…
We present an open-source computer program written in Python language for quantum measurement and related issues. In our program, quantum states and operators, including quantum gates, can be developed into a quantum-object function…
We present a quantum algorithm for simulating quantum chemistry with gate complexity $\tilde{O}(N^{1/3} \eta^{8/3})$ where $\eta$ is the number of electrons and $N$ is the number of plane wave orbitals. In comparison, the most efficient…
Quantum simulation is widely regarded as one of the most promising routes to genuine quantum advantage, yet most existing approaches to quantum chemistry are formulated in terms of closed-system, unitary dynamics and ground-state…