Frontiers

Parallel Implementation of Large-Scale Linear Scaling Density Functional Theory Calculations With Numerical Atomic Orbitals in HONPAS

Hefei National Laboratory for Physical Sciences at the Microscale, Department of Chemical Physics, and Synergetic Innovation Center of Quantum Information and Quantum Physics, University of Science ...
INSPIRE

Density Matrix and Tensor Network Renormalization

Renormalization group theory of tensor network states provides a powerful tool for studying quantum many-body problems and a new paradigm for understanding entangled structures of complex systems. In ...
Europe PMC

The density matrix renormalization group in chemistry and molecular physics: Recent developments and new challenges.

In the past two decades, the density matrix renormalization group (DMRG) has emerged as an innovative new method in quantum chemistry relying on a theoretical framework very different from that of ...
C&EN

Polymer Molecular Weight Distributions: A Tutorial on Transformations between Number Density, Mass Density, and Linear/Logarithmic Axes

Department of Chemical and Biomolecular Engineering, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, United States ...
Scientific Research Publishing

K. Husimi, “Some Formal Properties of the Density Matrix,” Proceedings of Physical Mathematical Society of Japan, Vol. 22, 1940, pp. 264-314.

ABSTRACT: The N-representability conditions on the reduced second-order reduced density matrix (2-RDM), impose restrictions not only in the context of reduced density matrix theory (RDMT), but also on ...
C&EN

A Quasi Time-Reversible Scheme Based on Density Matrix Extrapolation on the Grassmann Manifold for Born–Oppenheimer Molecular Dynamics

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Article Views are the COUNTER-compliant sum of full text article downloads since ...