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CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling…
Various applications of quantum algebraic techniques in nuclear structure physics and in molecular physics are briefly reviewed and a recent application of these techniques to the structure of atomic clusters is discussed in more detail.
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databases, all the structures meeting the experimenter's search…
Structured optimization uses a prescribed set of atoms to assemble a solution that fits a model to data. Polarity, which extends the familiar notion of orthogonality from linear sets to general convex sets, plays a special role in a simple…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
At the Institute for Thermodynamics and Thermal Process Engineering (ITT) about 100 molecular models for pure substances have been developed so far. These models reproduce vapor pressure, saturated liquid density, and enthalpy of…
The quantitative knowledge of heavy nuclei's partonic structure is currently limited to rather large values of momentum fraction $x$ -- robust experimental constraints below $x \sim 10^{-2}$ at low resolution scale $Q^2$ are particularly…
Atomistic simulations using accurate energy functions can provide molecular-level insight into functional motions of molecules in the gas- and in the condensed phase. Together with recently developed and currently pursued efforts in…
Reliable calculations of the structure of heavy elements are crucial to address fundamental science questions such as the origin of the elements in the universe. Applications relevant for energy production, medicine, or national security…
Understanding the interactions of a solute with its environment is of fundamental importance in chemistry and biology. In this work, we propose a deep neural network architecture for atom type embeddings in its molecular context and…
We introduce the pCI software package for high-precision atomic structure calculations. The standard method of calculation is based on the configuration interaction (CI) method to describe valence correlations, but can be extended to attain…
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…
Our understanding of the physics of biological molecules, such as proteins and DNA, is limited because the approximations we usually apply to model inert materials are not in general applicable to soft, chemically inhomogeneous systems. The…
The volume and surface symmetry parts of the nuclear symmetry energy and other coefficients of the liquid droplet model are determined from the measured atomic masses by the maximum likelihood estimator. The volume symmetry energy…
In a world made of atoms, the computer simulation of molecular systems, such as proteins in water, plays an enormous role in science. Software packages that perform these computations have been developed for decades. In molecular…
For the first time we apply the methodologies of nonlinear analysis to investigate atomic matter. We use these methods in the analysis of Atomic Weights and of Mass Number of atomic nuclei. Using the AutoCorrelation Function and Mutual…
Several methodologies are developed for large-scale atomistic simulations with fully quantum mechanical description of electron systems. The important methodological concepts are (i) generalized Wannier state, (ii) Krylov subspace and (iii)…
Relativistic nuclear collisions have emerged as a new tool for probing many-body correlations of nucleons in the ground states of atomic nuclei. Here, we investigate the connection between three-nucleon correlations inside nuclei and…
The similarity of local atomic environments is an important concept in many machine-learning techniques which find applications in computational chemistry and material science. Here, we present and discuss a connection between the…
Due to the wide range of technical applications of actinide elements, a thorough understanding of their electronic structure could complement technological improvements in many different areas. Quantum computing could greatly aid in this…