Related papers: Describing condensed matter from atomically resolv…
One essential question in material sciences is how to bridge the gap between the microscopic picture and a macroscopic description. The former involves contact forces and deformations, whereas the latter concerns tensorial quantities like…
This is a new book of quantum Hierarchic theory of condensed matter, general for liquids and solids, developed by this author during 20 years and its numerous applications. Computer program, based on new theory, was used for simulations of…
Complexity science offers a wide range of measures for quantifying unpredictability, structure, and information. Yet, a systematic conceptual organization of these measures is still missing. We present a unified framework that locates…
We provide a numerical study of the macroscopic model of [3] derived from an agent-based model for a system of particles interacting through a dynamical network of links. Assuming that the network remodelling process is very fast, the…
We argue for a convergence of crystallography, materials science and biology, that will come about through asking materials questions about biology and biological questions about materials, illuminated by considerations of information. The…
Ultrafast electron diffraction and time-resolved serial crystallography are the basis of the ongoing revolution in capturing at the atomic level of detail the structural dynamics of molecules. However, most experiments employ the classical…
Parameter identification problems are formulated in a probabilistic language, where the randomness reflects the uncertainty about the knowledge of the true values. This setting allows conceptually easily to incorporate new information, e.g.…
Given the experimental precision in condensed matter physics -- positions are measured with errors of less than 0.1pm, energies with about 0.1meV, and temperature levels are below 20mK -- it can be inferred that standard quantum mechanics,…
Graphical models can represent a multivariate distribution in a convenient and accessible form as a graph. Causal models can be viewed as a special class of graphical models that not only represent the distribution of the observed system…
Recent advances in (scanning) transmission electron microscopy have enabled routine generation of large volumes of high-veracity structural data on 2D and 3D materials, naturally offering the challenge of using these as starting inputs for…
The deformability of soft condensed matter often requires modelling of hydrodynamical aspects to gain quantitative understanding. This, however, requires specialised methods that can resolve the multiscale nature of soft matter systems. We…
Using the kinematic constraints of classical bodies we construct the allowable wavefunctions corresponding to classical solids. These are shown to be long lived metastable states that are qualitatively far from eigenstates of the true…
A multiphysics modeling approach for heat conduction in metal hydride powders is presented, including particle shape distribution, size distribution, granular packing structure, and effective thermal conductivity. A statistical geometric…
An elementary understanding of the relevant length, mass and energy scales at the molecular level can be used to explain the order of magnitude of material properties such as mass density, latent heat, surface tension, elastic moduli and…
For several decades, chemical knowledge has been published in written text, and there have been many attempts to make it accessible, for example, by transforming such natural language text to a structured format. Although the discovered…
We present a new theory for partitioning simulations of periodic and solid-state systems into physically sound atomic contributions at the level of Kohn-Sham density functional theory. Our theory is based on spatially localized linear…
We use density functional theory to describe the phase behaviors of rigid molecules. The construction of kernel function G(x, P, x, P) is discussed. Excluded-volume potential is calculated for two types of molecules with C_{2v} symmetry.…
Atomistic simulations of matter, especially those that leverage first-principles (ab initio) electronic structure theory, provide a microscopic view of the world, underpinning much of our understanding of chemistry and materials science.…
Virtually all aspects of many-body atomic physics are challenging: experiments are technically demanding, datasets have become enormous, and the memory and CPU requirements for classical simulation of generic quantum systems often scale…
Over the last decades, observations with increasing quality have revolutionized our understanding of the general properties of the Universe. Questions posed for millenia by mankind about the origin, evolution and structure of the cosmos…