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	KTH Computational Science and Engineering Centre

Title	Speaker
Quantitative quantum description of materials properties: advances and challenges	Igor Abrikosov

Location	Time and Date
PDC seminar room, Teknikringen 14, level 3	14.30-15.30, 2010-11-3 (Wed)

Abstract
Quantum mechanics revolutionized physics in the beginning of the last century. In 1927 Sommerfeld applied the quantum description to metals, within the model of free electrons, and obtained a qualitatively correct picture of some basic properties. But due to an enormous complexity associated with quantum mechanical calculations for real materials accurate quantitative results were rarely obtained. The possibilities to study materials properties from the basic principles of quantum mechanics were enormously enhanced when the density functional theory (DFT) and the local spin density approximation (LSDA) were formulated by Kohn and co-workers in the mid-60's. In 1998 this groundbreaking theory was awarded the Nobel Prize. I will give very brief and informal introduction into the DFT, and explain general ideas on how one solves numerically its equations. I will discuss recent methodological advances within the filed, including a development of linear-scaling methods, a treatment of many-body effects, as well as simulations at elevated temperature. Predictive power of the theory will be illustrated with examples. I will also point out the challenges that the theory faces due to increasing demands to accuracy and reliability of simulations.

Abstract

Quantum mechanics revolutionized physics in the beginning of the last century. In 1927 Sommerfeld applied the quantum description to metals, within the model of free electrons, and obtained a qualitatively correct picture of some basic properties. But due to an enormous complexity associated with quantum mechanical calculations for real materials accurate quantitative results were rarely obtained. The possibilities to study materials properties from the basic principles of quantum mechanics were enormously enhanced when the density functional theory (DFT) and the local spin density approximation (LSDA) were formulated by Kohn and co-workers in the mid-60's. In 1998 this groundbreaking theory was awarded the Nobel Prize. I will give very brief and informal introduction into the DFT, and explain general ideas on how one solves numerically its equations. I will discuss recent methodological advances within the filed, including a development of linear-scaling methods, a treatment of many-body effects, as well as simulations at elevated temperature. Predictive power of the theory will be illustrated with examples. I will also point out the challenges that the theory faces due to increasing demands to accuracy and reliability of simulations.

Sidansvarig: Webmaster, KCSE
qiang@mech.kth.se
Uppdaterad: 2007-01-06