Ann E. Mattsson

Subsystem functionals in density-functional theory
and related topics

Abstract

Discovery of the "divine" exchange-correlation energy functional in density functional theory (DFT), both universally accurate and readily computable, remains an elusive goal. Recently, a new strategy, the subsystem functional scheme, has been formulated to improve calculations based on DFT. This scheme divides a system into physically distinct subsystems and applies different, targeted approximations for the functional to the different subsystems. For example, using one functional in the interior region of a system, and another in the exterior surface region where the density decays to zero. In this talk I will present the fundamentals of subsystem functionals and give examples on how even crude application of these ideas can improve DFT results for real systems. Specifically I will discuss results for the work of adhesion of Pd(111) to alpha-alumina and monovacancy formation energies for Pd, Pt, Mo, and Al.

Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy under Contract DE-AC04-94AL85000.

Slide01_1 Slide02_1 Slide03_1 Slide04_1 Slide05_1 Slide06_1
Slide07_1 Slide08_1 Slide09_1 Slide10_2 Slide11_2 Slide12_2
Slide13_2 Slide14_2 Slide15_2 Slide16_2 Slide17_2 Slide18_2
Slide19_2 Slide20_2 Slide21_2 Slide22_2 Slide23_2 Slide24_2
Slide25_2 Slide26_2 Slide27_2 Slide28_2 Slide29_2 Slide30_2
Slide31_2 Slide32_2 Slide33_2 Slide34_2 Slide35_2 Slide36_2
Slide37_2 Slide38_2 Slide39_2 Slide40_2 Slide41_2 Slide42_2
Slide43_2 Slide44_2 Slide45_2 Slide46_2 Slide47_2 Slide48_2
Slide49_2 Slide50_2 Slide51_2 Slide52_2 Slide53_2 Slide54_2

Back to DFT at Sandia.
Back to Ann's home page.

     Privacy and Security
Multiscale Computational Materials Methods
Computation, Computers, Information and Mathematics Center
Sandia National Laboratories

Sandia National Laboratories Multiscale Computational Materials Methods This page is maintained by: Ann E. Mattsson
Last updated: December 1, 2003