Related papers: Shortcut to Chemically Accurate Quantum Computing …
Quantum computing and AI have found a fruitful intersection in the field of natural language processing. We focus on the recently proposed DisCoCirc framework for natural language, and propose a quantum adaptation, QDisCoCirc. This is…
Quantum machine learning is among the most exciting potential applications of quantum computing. However, the vulnerability of quantum information to environmental noises and the consequent high cost for realizing fault tolerance has…
The accurate computation of properties of large molecular systems is classically infeasible and is one of the applications in which it is hoped that quantum computers will demonstrate an advantage over classical devices. However, due to the…
Two types of approaches to modeling molecular systems have demonstrated high practical efficiency. Density functional theory (DFT), the most widely used quantum chemical method, is a physical approach predicting energies and electron…
Finding accurate ground state energy of a many-body system has been a major challenge in quantum chemistry. The integration of classic and quantum computers has shed new light on resolving this outstanding problem. Here we propose…
Quantum chemistry simulations offer a cost-effective way for computational design of BODIPY photosensitizers with potential use in photodynamic therapy (PDT). However, accurate predictions of photophysical properties, such as excitation…
The rapidly growing interest in simulating condensed-phase materials using quantum chemistry methods calls for a library of high-quality Gaussian basis sets suitable for periodic calculations. Unfortunately, most standard Gaussian basis…
Recent years have seen unprecedented advance in the design and control of quantum computers. Nonetheless, their applicability is still restricted and access remains expensive. Therefore, a substantial amount of quantum algorithms research…
Quantum computing methods for excited-state calculations remain underexplored in Noisy Intermediate-Scale Quantum (NISQ) hardware, despite their critical role in photochemistry and material science. Herein, we propose a resource-efficient…
The basis-set correction method based on density-functional theory consists in correcting the energy calculated by a wave-function method with a given basis set by a density functional. This basis-set correction density functional…
Predictive simulation of surface chemistry is of paramount importance for progress in fields from catalysis to electrochemistry and clean energy generation. Ab-initio quantum many-body methods should be offering deep insights into these…
To accelerate the inference of deep neural networks (DNNs), quantization with low-bitwidth numbers is actively researched. A prominent challenge is to quantize the DNN models into low-bitwidth numbers without significant accuracy…
Quantum computers hold promise to circumvent the limitations of conventional computing for difficult molecular problems. However, the accumulation of quantum logic errors on real devices represents a major challenge, particularly in the…
Modern adiabatic quantum computers (AQC) are already used to solve difficult combinatorial optimisation problems in various domains of science. Currently, only a few applications of AQC in computer vision have been demonstrated. We review…
Precise manipulation of quantum effects at the atomic and nanoscale has become an essential task in ongoing scientific and technological endeavours. Quantum control methods are thus routinely exploited for research in areas such as quantum…
Efficient hybrid DFT simulations of solid state materials would be extremely beneficial for computational chemistry and materials science, but is presently bottlenecked by difficulties in computing Hartree-Fock (HF) exchange with plane wave…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
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…
Computational chemistry has become an important complement to experimental measurements. In order to choose among the multitude of the existing approximations, it is common to use benchmark data sets, and to issue recommendations based on…
Executing quantum logic in cryogenic quantum computers requires a continuous energy supply from room-temperature control electronics. This dependence on external energy sources creates scalability limitations due to control channel density…