From localized orbitals to material properties: building classical force fields for nonmetallic condensed matter systems.
نویسندگان
چکیده
The reliability of force fields is one of today's major challenges in atomic scale computer simulations. We show how to generate predictive force fields from ab initio simulations in the condensed phase, using maximally localized Wannier orbitals (WO). We derive separately all interaction terms (electrostatic, exchange repulsion, dispersion, and induction) from these localized WOs. We demonstrate the excellent quality of the resulting force field for two different materials: molten salts and liquid water. This reinforces the usefulness of chemical concepts such as Lewis pairs. The localized WOs provide the missing link between electronic structure in condensed-phase and material properties.
منابع مشابه
Total-energy global optimizations using nonorthogonal localized orbitals.
An energy functional for orbital based O(N) calculations is proposed, which depends on a number of non orthogonal, localized orbitals larger than the number of occupied states in the system, and on a parameter, the electronic chemical potential, determining the number of electrons. We show that the minimization of the functional with respect to overlapping localized orbitals can be performed so...
متن کاملInterface structure and mechanics between graphene and metal substrates: a first-principles study.
Graphene is a fascinating material not only for technological applications, but also as a test bed for fundamental insights into condensed matter physics due to its unique two-dimensional structure. One of the most intriguing issues is the understanding of the properties of graphene and various substrate materials. In particular, the interfaces between graphene and metal substrates are of criti...
متن کاملFragment-Localized Kohn-Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis.
As for generating localized Hartree-Fock orbitals, we propose a potentially linear-scaling singles-CI scheme to construct fragment-localized density functional theory (DFT) orbitals for molecular systems as water clusters. Due to the use of a deformation step instead of a localization step, the influence of the environment on each separate molecule can be studied in detail. The generated orbita...
متن کاملClassical wavelet systems over finite fields
This article presents an analytic approach to study admissibility conditions related to classical full wavelet systems over finite fields using tools from computational harmonic analysis and theoretical linear algebra. It is shown that for a large class of non-zero window signals (wavelets), the generated classical full wavelet systems constitute a frame whose canonical dual are classical full ...
متن کاملخواص ساختاری و پاشندگی فونونها در بلورNaCI
Although many phenomena in condensed matter Physics can be understood on the basis of a model, there are also considerable number of physical properties of solid which can not be explained except in the framework of lattice dynamics. We have calculated the phonon frequencies of Na Cl, using an approach which is a combination of frozen phonon and force constants methods in the framework of d...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Physical review letters
دوره 104 13 شماره
صفحات -
تاریخ انتشار 2010