Guided Construction of a 2D TDDFT code
ثبت نشده
چکیده
Coding is, for most of us, a painful time-consuming task; the production of even the simplest code piece may require anything from a few minutes to several days of work, with most of the time dedicated to looking for information completely unrelated to the Physics of the problem or the design of the algorithm. Due to this fact, there is obviously not enough time in these sessions to build these three elements from scratch. Hence, we will do a “guided construction”. A preliminary, primitive, code is already written – except for some pieces which we suggest you to fill in. This will speed up the process, but you will still have to dig into the code, and in this way you will learn the manner in which the underlying TDDFT ideas are transformed into a working algorithm. If you wish, you can add any enhancement. This document is the road map for the construction process.
منابع مشابه
1 SCIENTIFIC HIGHLIGHT OF THE MONTH TDDFT in massively parallel computer architectures: the octopus project
Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this article we present the ongoing efforts for the parallelisation of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has a great potential for execution in...
متن کامل2D DC resistivity forward modeling based on the integral equation method and a comparison with the RES2DMOD results
A 2D forward modeling code for DC resistivity is developed based on the integral equation (IE) method. Here, a linear relation between model parameters and apparent resistivity values is proposed, although the resistivity modeling is generally a nonlinear problem. Two synthetic cases are considered for the numerical calculations and the results derived from IE code are compared with the RES2DMO...
متن کاملTime-dependent density-functional theory in massively parallel computer architectures: the OCTOPUS project.
Octopus is a general-purpose density-functional theory (DFT) code, with a particular emphasis on the time-dependent version of DFT (TDDFT). In this paper we present the ongoing efforts to achieve the parallelization of octopus. We focus on the real-time variant of TDDFT, where the time-dependent Kohn-Sham equations are directly propagated in time. This approach has great potential for execution...
متن کامل3D model construction of induced polarization and resistivity data with quantifying uncertainties using geostatistical methods and drilling (Case study: Madan Bozorg, Iran)
Madan Bozorg is an active copper mine located in NE Iran, which is a part of the very wide copper mineralization zone named Miami-Sabzevar copper belt. The main goal of this research work is the 3D model construction of the induced polarization (IP) and resistivity (Rs) data with quantifying the uncertainties using geostatistical methods and drilling. Four profiles were designed and surveyed us...
متن کاملEfficient construction of nonorthogonal localized molecular orbitals in large systems.
Localized molecular orbitals (LMOs) are much more compact representations of electronic degrees of freedom than canonical molecular orbitals (CMOs). The most compact representation is provided by nonorthogonal localized molecular orbitals (NOLMOs), which are linearly independent but are not orthogonal. Both LMOs and NOLMOs are thus useful for linear-scaling calculations of electronic structures...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
عنوان ژورنال:
دوره شماره
صفحات -
تاریخ انتشار 2008