Density Matrices and Perturbation Theory

É. A. Arinshtein

C. J. Tymczak

K. Husimi, Yoshihiro Kitano, Toshiyuki Nishiyama

Michael Bachmann, Hagen M. Kleinert, Axel Pelster

We develop a convergent variational perturbation theory for quantum-statistical density matrices which is applicable to polynomial as well as nonpolynomial interactions. We illustrate the power of the theory by calculating the temperature-dependent density of a particle in the double-well potential to second order, and of the electron in the hydrogen atom to first order.

Lionel A. Truflandier, Rivo M. Dianzinga, David R. Bowler

Density matrix perturbation theory (DMPT) is known as a promising alternative to the Rayleigh-Schrödinger perturbation theory, in which the sum-over-states (SOS) is replaced by algorithms with perturbed density matrices as the input variables. In this article, we formulate and discuss three types of DMPT, with two of them based only on density matrices: the approach of Kussmann and Ochsenfeld [J. Chem. Phys. 127, 054103 (2007)] is reformulated via the Sylvester equation and the recursive DMPT of Niklasson and Challacombe [Phys. Rev. Lett. 92, 193001 (2004)] is extended to the hole-particle canonical purification (HPCP) from Truflandier et al. [J. Chem. Phys. 144, 091102 (2016)]. A comparison of the computational performances shows that the aforementioned methods outperform the standard SOS. The HPCP-DMPT demonstrates stable convergence profiles but at a higher computational cost when compared to the original recursive polynomial method.

Robert Erdahl, Vadene H. Smith