TY - CHAP

T1 - Multicomponent density-functional theory

AU - van Leeuwen, R.

AU - Gross, E. K.U.

PY - 2006

Y1 - 2006

N2 - The coupling between electronic and nuclear motion plays an essential role in a wide range of physical phenomena. A few important research fields in which this is the case are superconductivity in solids, quantum transport where one needs to take into account couplings between electrons and phonons, the polaronic motion in polymer chains, and the ionization-dissociation dynamics of molecules in strong laser fields. Our goal is to set up a time-dependent multicomponent density-functional theory (TDMCDFT) to provide a general framework to describe these diverse phenomena. In TDMCDFT the electrons and nuclei are treated completely quantum mechanically from the outset. The basic variables of the theory are the electron density n, which will be defined in a body-fixed frame attached to the nuclear framework, and the diagonal of the nuclear N-body density matrix Γ, which will depend on all the nuclear coordinates. The chapter is organized as follows: We start out by defining the coordinate transformations to obtain a suitable Hamiltonian for defining our densities to be used as basic variables in the theory. We then discuss the basic one-to-one correspondence between TD potentials and TD densities, and subsequently, the resulting TD Kohn-Sham equations, the action functional, and linear response theory. As an example we discuss a diatomic molecule in a strong laser field.

AB - The coupling between electronic and nuclear motion plays an essential role in a wide range of physical phenomena. A few important research fields in which this is the case are superconductivity in solids, quantum transport where one needs to take into account couplings between electrons and phonons, the polaronic motion in polymer chains, and the ionization-dissociation dynamics of molecules in strong laser fields. Our goal is to set up a time-dependent multicomponent density-functional theory (TDMCDFT) to provide a general framework to describe these diverse phenomena. In TDMCDFT the electrons and nuclei are treated completely quantum mechanically from the outset. The basic variables of the theory are the electron density n, which will be defined in a body-fixed frame attached to the nuclear framework, and the diagonal of the nuclear N-body density matrix Γ, which will depend on all the nuclear coordinates. The chapter is organized as follows: We start out by defining the coordinate transformations to obtain a suitable Hamiltonian for defining our densities to be used as basic variables in the theory. We then discuss the basic one-to-one correspondence between TD potentials and TD densities, and subsequently, the resulting TD Kohn-Sham equations, the action functional, and linear response theory. As an example we discuss a diatomic molecule in a strong laser field.

UR - http://www.scopus.com/inward/record.url?scp=33749141054&partnerID=8YFLogxK

U2 - 10.1007/3-540-35426-3_6

DO - 10.1007/3-540-35426-3_6

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AN - SCOPUS:33749141054

SN - 3540354220

SN - 9783540354222

T3 - Lecture Notes in Physics

SP - 93

EP - 106

BT - Time-Dependent Density Functional Theory

A2 - Marques, Miguel

A2 - Nogueira, Fernando

A2 - Ullrich, Carsten

A2 - Rubio, Angel

A2 - Burke, Kieron

A2 - Gross, Eberhard

ER -