Related papers: Ultra-large-scale electronic structure theory and …
In recent years, two-dimensional twisted systems have gained increasing attention. However, the calculation of electronic structures in twisted material has remained a challenge. To address this, we have developed a general computational…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
We review our recently developed electronic structure calculation methods used for the dynamics of large-scale solids or liquids with an efficient algorithm for large scale simultaneous linear equations. The electronic structure calculation…
In this paper, we propose a parallel optimization method for electronic structure calculations based on a single orbital-updating approximation. It is shown by our numerical experiments that the method is efficient and reliable for atomic…
We present a machine learning based model that can predict the electronic structure of quasi-one-dimensional materials while they are subjected to deformation modes such as torsion and extension/compression. The technique described here…
A defining property of complex systems is that they have multiscale structure. How does this multiscale structure come about? We argue that within systems there emerges a hierarchy of scales that contribute to a system's causal workings. An…
Nature hosts a wealth of materials showcasing intricate structures intertwining order, disorder, and hierarchy, delivering resilient multifunctionality surpassing perfect crystals or simplistic disordered materials. The engineering of such…
Atomic-resolution imaging with scanning transmission electron microscopy is a powerful tool for characterizing the nanoscale structure of materials, in particular features such as defects, local strains, and symmetry-breaking distortions.…
Experiments have reached a monumental capacity for designing and synthesizing microscopic particles for self-assembly, making it possible to precisely control particle concentrations, shapes, and interactions. However, more physical insight…
In this paper, I will discuss the geometrical structures of multipartite quantum systems based on complex projective schemes. In particular, I will explicitly construct multi-qubit states in terms of these schemes and also discuss…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
The Everett interpretation of quantum mechanics divides naturally into two parts: first, the interpretation of the structure of the quantum state, in terms of branching, and second, the interpretation of this branching structure in terms of…
In this work we advance a generalization of quantum computational logics capable of dealing with some important examples of quantum algorithms. We outline an algebraic axiomatization of these structures.
We obtain an effective parametrization of the bulk electronic structure of InP within the Tight Binding scheme. Using these parameters, we calculate the electronic structure of InP clusters with the size ranging upto 7.5 nm. The calculated…
A challenge in the theory of integrable systems is to show for every nonultralocal quantum integrable model, a possible connection to an ultralocal model. Some of such gauge connections were discovered earlier. We complete the task by…
The essay consists of three parts. In the first part, it is explained how theory of algorithms and computations evaluates the contemporary situation with computers and global networks. In the second part, it is demonstrated what new…
Motivated by recent experiments on Al nanoparticles, we have studied the effects of fixed electron number and small size in nanoscale superconductors, by applying the canonical BCS theory for the attractive Hubbard model in two and three…
Throughout the evolution of biological species on Earth, cells and organs have developed many complex structures and processes to ensure their interactions with individual chemical molecules (small and macromolecular) and nanoscale objects…
The non-perturbation theory of electronic dynamic conductivity for open two-barrier resonance tunnel structure is established for the first time within the model of rectangular potentials and different effective masses of electrons in the…
We develop a novel formal theory of finite structures, based on a view of finite structures as a fundamental artifact of computing and programming, forming a common platform for computing both within particular finite structures, and in the…