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In quantum chemistry, the price paid by all known efficient model chemistries is either the truncation of the Hilbert space or uncontrolled approximations. Theoretical computer science suggests that these restrictions are not mere…
The status of relativistic nuclear many-body calculations of nuclear systems to be built up in terms of protons and neutrons is reviewed. In detail, relativistic effects on several aspects of nuclear matter such as the effective mass,…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Using computed x-ray tomography we determine the three dimensional (3d) structure of binary hard sphere mixtures as a function of composition and size ratio of the particles, q. Using a recently introduced four-point correlation function we…
Remarkable progress towards realizing quantum computation has been achieved using natural and artificial atoms as qubits. This article presents a brief overview of the current status of different types of qubits. On the one hand, natural…
While many good textbooks are available on Protein Structure, Molecular Simulations, Thermodynamics and Bioinformatics methods in general, there is no good introductory level book for the field of Structural Bioinformatics. This book aims…
Sources of uncertainty are reviewed for calculated atomic and molecular data that are important for plasma modeling: atomic and molecular structure and cross sections for electron-atom, electron-molecule, and heavy particle collisions. We…
Here we address the challenge of profiling causal properties and tracking the transformation of chemical compounds from an algorithmic perspective. We explore the potential of applying a computational interventional calculus based on the…
In this paper, we show how information geometry, the natural geometry of discrete probability distributions, can be used to derive the quantum formalism. The derivation rests upon three elementary features of quantum phenomena, namely…
Quantum computing has the potential to revolutionize multiple fields by solving complex problems that can not be solved in reasonable time with current classical computers. Nevertheless, the development of quantum computers is still in its…
Quantum computing leverages the quantum resources of superposition and entanglement to efficiently solve computational problems considered intractable for classical computers. Examples include calculating molecular and nuclear structure,…
The applications of machine learning techniques to chemistry and materials science become more numerous by the day. The main challenge is to devise representations of atomic systems that are at the same time complete and concise, so as to…
The past two decades have witnessed tremendous progress in the microscopic description of atomic nuclei. The Topical Review `The Future of Nuclear Structure' aims at summarizing the current state-of-the-art microscopic calculations in…
Classical topological concepts are applied to understand high performance computing simulations of molecules writhing in three dimensional space. These simulations produce peta-bytes of floating point data, to describe 3 dimensional changes…
For the study of complex synthetic and biological molecular systems by computer simulations one is still restricted to simple model systems or to by far too small time scales. To overcome this problem multiscale techniques are being…
In this paper, we investigate the use of variational quantum algorithms for simulating the thermodynamic properties of dinuclear metal complexes. Our study highlights the potential of quantum computing to transform advanced simulations and…
We estimate the relative contribution of nuclear structure and new physics couplings to the parity non-conserving spin-independent effects in atomic systems, for both single isotopes and isotopic ratios. General expressions are presented to…
Specialized computational chemistry packages have permanently reshaped the landscape of chemical and materials science by providing tools to support and guide experimental efforts and for the prediction of atomistic and electronic…
Digital quantum computers provide a computational framework for solving the Schr\"{o}dinger equation for a variety of many-particle systems. Quantum computing algorithms for the quantum simulation of these systems have recently witnessed…
The influence of non-uniform distribution of nuclei on crystallization kinetics of amorphous materials is investigated. This case cannot be described by the well-known Johnson-Mehl-Avrami (JMA) equation, which is only valid under the…