相关论文: Large-scale electronic structure theory for simula…
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 general real-space multigrid algorithm MIKA (Multigrid Instead of the K-spAce) for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most…
Quantum computation for chemical problems will require the construction of guiding states with sufficient overlap with a target state. Since easily available and initializable mean-field states are characterized by an overlap that is…
Computational experiments are exploited in finding a well-designed processing path to optimize material structures for desired properties. This requires understanding the interplay between the processing-(micro)structure-property linkages…
Modern cosmological observations allow us to study in great detail the evolution and history of the large scale structure hierarchy. The fundamental problem of accurate constraints on the cosmological parameters, within a given cosmological…
We consider the problem of optimization of an effective trapping potential in a nanostructure with a quasi-one-dimensional geometry. The optimization is performed to achieve certain target optical properties of the system. We formulate and…
Design space exploration is commonly performed in embedded system, where the architecture is a complicated piece of engineering. With the current trend of many-core systems, design space exploration in general-purpose computers can no…
In this paper, we propose an orbital iteration based parallel approach for electronic structure calculations. This approach is based on our understanding of the single-particle equations of independent particles that move in an effective…
The need for large-scale electronic structure calculations arises recently in the field of material physics and efficient and accurate algebraic methods for large simultaneous linear equations become greatly important. We investigate the…
Numerical simulations based on electronic structure calculations are finding ever growing applications in many areas of physics. A major limiting factor is however the cubic scaling of the algorithms used. Building on previous work [F. R.…
We present a review of the basic ideas and techniques of the spectral density functional theory which are currently used in electronic structure calculations of strongly-correlated materials where the one-electron description breaks down.…
We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…
We describe a novel iterative strategy for Kohn-Sham density functional theory calculations aimed at large systems (> 1000 electrons), applicable to metals and insulators alike. In lieu of explicit diagonalization of the Kohn-Sham…
This paper presents high-order (HO) electromagnetic modeling of plasmonic nanostructures based on the Locally Corrected Nystrom (LCN) method. Advanced nanophotonic and nanoplasmonic structures involve electrically large electromagnetic…
Simulation is a fundamental research tool in the computer architecture field. These kinds of tools enable the exploration and evaluation of architectural proposals capturing the most relevant aspects of the highly complex systems under…
A novel reduced-scaling, general-order coupled-cluster approach is formulated by exploiting hierarchical representations of many-body tensors, combined with the recently suggested formalism of scale-adaptive tensor algebra. Inspired by the…
In this thesis, the numerical solution of three different classes of problems have been studied. Specifically, new techniques have been proposed and their theoretical analysis has been performed, accompanied by a wide set of numerical…
In this paper, we consider numerical simulations of the nonlocal optical response of metallic nanostructure arrays inside a dielectric host, which is of particular interest to the nanoplasmonics community due to many unusual properties and…
Cryo-electron microscopy can now routinely deliver atomic resolution structures for a variety of biological systems. The relevance and value of these structures is directly related to their ability to help rationalize experimental…
A new iterative solver is proposed to efficiently calculate the ground state electronic structure in Density Functional Theory calculations. This algorithm is particularly useful for simulating physical systems considered difficult to…