A Conjugate Gradient Method for Electronic Structure Calculations

نویسندگان
چکیده

برای دانلود باید عضویت طلایی داشته باشید

برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید

اگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید

منابع مشابه

Preconditioned Conjugate Gradient Method for the Sparse Generalized Eigenvalue Problem in Electronic Structure Calculations

The use of localized basis sets is essential in linear-scaling electronic structure calculations, and since such basis sets are mostly non-orthogonal, it is necessary to solve the generalized eigenvalue problem Hx = "Sx. In this work, an iterative method for nd-ing the lowest few eigenvalues and corresponding eigenvectors for the generalized eigenvalue problem based on the conjugate gradient me...

متن کامل

A conjugate gradient based method for Decision Neural Network training

Decision Neural Network is a new approach for solving multi-objective decision-making problems based on artificial neural networks. Using inaccurate evaluation data, network training has improved and the number of educational data sets has decreased. The available training method is based on the gradient decent method (BP). One of its limitations is related to its convergence speed. Therefore,...

متن کامل

Conjugate-gradient optimization method for orbital-free density functional calculations.

Orbital-free density functional theory as an extension of traditional Thomas-Fermi theory has attracted a lot of interest in the past decade because of developments in both more accurate kinetic energy functionals and highly efficient numerical methodology. In this paper, we developed a conjugate-gradient method for the numerical solution of spin-dependent extended Thomas-Fermi equation by inco...

متن کامل

A new Levenberg-Marquardt approach based on Conjugate gradient structure for solving absolute value equations

In this paper, we present a new approach for solving absolute value equation (AVE) whichuse Levenberg-Marquardt method with conjugate subgradient structure. In conjugate subgradientmethods the new direction obtain by combining steepest descent direction and the previous di-rection which may not lead to good numerical results. Therefore, we replace the steepest descentdir...

متن کامل

Multigrid method for electronic structure calculations

A general real-space multigrid algorithm for the self-consistent solution of the Kohn-Sham equations appearing in the state-of-the-art electronic-structure calculations is described. The most important part of the method is the multigrid solver for the Schrödinger equation. Our choice is the Rayleigh quotient multigrid method ~RQMG!, which applies directly to the minimization of the Rayleigh qu...

متن کامل

ذخیره در منابع من


  با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید

ژورنال

عنوان ژورنال: SIAM Journal on Scientific Computing

سال: 2017

ISSN: 1064-8275,1095-7197

DOI: 10.1137/16m1072929