Related papers: Adaptive Basis Sets for Practical Quantum Computin…
Quantum error correction (QEC) is crucial for ensuring the reliability of quantum computers. However, implementing QEC often requires a significant number of qubits, leading to substantial overhead. One of the major challenges in quantum…
This study presents a novel optimisation technique for atomic structure calculations using the Flexible Atomic Code, focussing on complex multielectron systems relevant to $r$-process nucleosynthesis and kilonova modelling. We introduce a…
Nuclear quantum effects such as zero-point energy and hydrogen tunnelling play a central role in many biological and chemical processes. The nuclear-electronic orbital (NEO) approach captures these effects by treating selected nuclei…
Fault-tolerant schemes can use error correction to make a quantum computation arbitrarily ac- curate, provided that errors per physical component are smaller than a certain threshold and in- dependent of the computer size. However in…
While numerical simulations are presented in most papers introducing new methods to enhance the VQE performance, comprehensive, comparative, and applied studies remain relatively rare. We present a comprehensive, yet concise guide for the…
Recent advances in both theoretical and computational methods have enabled large-scale, precision calculations of the properties of atomic nuclei. With the growing complexity of modern nuclear theory, however, also comes the need for novel…
Adaptive protocols enable the construction of more efficient state preparation circuits in variational quantum algorithms (VQAs) by utilizing data obtained from the quantum processor during the execution of the algorithm. This idea…
Improvements to the functionality of modern Noisy Intermediate-Scale Quantum (NISQ) computers have coincided with an increase in the total number of physical qubits. Quantum programmers do not commonly design circuits that directly utilize…
Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. Practical applications require development of quantum algorithms with reduced resource requirements.…
Variational algorithms are a promising paradigm for utilizing near-term quantum devices for modeling electronic states of molecular systems. However, previous bounds on the measurement time required have suggested that the application of…
The electron pair approximation offers a resource efficient variational quantum eigensolver (VQE) approach for quantum chemistry simulations on quantum computers. With the number of entangling gates scaling quadratically with system size…
Various Hamiltonian simulation algorithms have been proposed to efficiently study the dynamics of quantum systems on a quantum computer. The existing algorithms generally approximate the time evolution operators, which may need a deep…
Hybrid quantum-classical embedding methods for correlated materials simulations provide a path towards potential quantum advantage. However, the required quantum resources arising from the multi-band nature of $d$ and $f$ electron materials…
Current technological advancements of quantum computers highlight the need for application-driven, practical and well-defined methods of benchmarking their performance. As the existing NISQ device's quality of two-qubit gate errors rate is…
Electronic structure calculations of molecular systems are among the most promising applications for fault-tolerant quantum computing (FTQC) in quantum chemistry and drug design. However, while recent algorithmic advancements such as…
The development of tailored materials for specific applications is an active field of research in chemistry, material science and drug discovery. The number of possible molecules that can be obtained from a set of atomic species grow…
The realization of quantum advantage with noisy-intermediate-scale quantum (NISQ) machines has become one of the major challenges in computational sciences. Maintaining coherence of a physical system with more than ten qubits is a critical…
In recent years, "composite" density-functional-theory-based methods comprising specially optimized combinations of functionals, basis sets, and empirical corrections have become widely used owing to their robustness and computational…
The relative power of quantum algorithms, using an adaptive access to quantum devices, versus classical post-processing methods that rely only on an initial quantum data set, remains the subject of active debate. Here, we present evidence…
Computational studies of chemical reactions in complex environments such as proteins, nanostructures, or on surfaces require accurate and efficient atomistic models applicable to the nanometer scale. In general, an accurate parametrization…