Related papers: Condensed-Phase Quantum Chemistry
Molecular biology and biochemistry interpret microscopic processes in the living world in terms of molecular structures and their interactions, which are quantum mechanical by their very nature. Whereas the theoretical foundations of these…
The use of graphics processing units for scientific computations is an emerging strategy that can significantly speed up various different algorithms. In this review, we discuss advances made in the field of computational physics, focusing…
Computational Fluid Dynamics (CFD) is central to science and engineering, but faces severe scalability challenges, especially in high-dimensional, multiscale, and turbulent regimes. Traditional numerical methods often become prohibitively…
Quantum computing promises to speed up some of the most challenging problems in science and engineering. Quantum algorithms have been proposed showing theoretical advantages in applications ranging from chemistry to logistics optimization.…
This is a preliminary version of a book in progress on the theory of quantum communication. We adopt an information-theoretic perspective throughout and give a comprehensive account of fundamental results in quantum communication theory…
The understanding of molecular structure and function is at the very heart of the chemical and molecular sciences. Experiments that allow for the creation of structurally pure samples and the investigation of their molecular dynamics and…
Recent years have seen vast improvements in the ability of rigorous quantum-mechanical methods to treat systems of interest to molecular biology. In this review article, we survey common computational methods used to study such large,…
Attosecond science has opened up new frontiers in our understanding of processes happening on the intrinsic timescale of electrons. The ability to manipulate and observe phenomena at the attosecond level has yielded groundbreaking insights…
Quantum computing has traditionally centered around the discrete variable paradigm. A new direction is the inclusion of continuous variable modes and the consideration of a hybrid continuous-discrete approach to quantum computing. In this…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
Quantum computing is a promising paradigm that may overcome the current computational power bottlenecks. The increasing maturity of quantum processors provides more possibilities for the development and implementation of quantum algorithms.…
Entanglement is nowadays considered as a key quantity for the understanding of correlations, transport properties, and phase transitions in composite quantum systems, and thus receives interest beyond the engineered applications in the…
Quantum plasma physics is a rapidly evolving research field with a very inter-disciplinary scope of potential applications, ranging from nano-scale science in condensed matter to the vast scales of astrophysical objects. The theoretical…
A quantum-mechanical Gaussian wave-packet approach to the theoretical description of nuclear motions in a condensed-phase environment is developed. General expressions for the time-dependent reduced density matrix are given for a harmonic…
Quantum annealing leverages the properties of interacting quantum spin systems to solve computational problems, typically optimisation problems. Current hardware now has capabilities that can be used to solve condensed matter physics…
Quantum computer provides new opportunities for quantum chemistry. In this article, we present a versatile, extensible, and efficient software package, named Q$^2$Chemistry, for developing quantum algorithms and quantum inspired classical…
This study established a quantum-classical hybrid framework that integrates quantum computing paradigm with meshfree finite particle method. By harnessing quantum superposition and entanglement, it hybridized the critical computational…
Quantum computers hold the promise to solve certain computational task much more efficiently than classical computers. We review the recent experimental advancements towards a quantum computer with trapped ions. In particular, various…
This paper reviews the new highly interdisciplinary research field studying the behavior of condensed matter systems exposed to radiation. The paper highlights several relevant examples of recent advances in the field and provides a roadmap…
Drug discovery is lengthy and expensive, with traditional computer-aided design facing limits. This paper examines integrating quantum computing across the drug development cycle to accelerate and enhance workflows and rigorous…