Quantum information and algorithms for correlated quantum matter
Discoveries in quantum materials, which are characterized by the strongly quantum-
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
mechanical nature of electrons and atoms, have revealed exotic properties that arise from …
Progress in time-dependent density-functional theory
ME Casida, M Huix-Rotllant - Annual review of physical …, 2012 - annualreviews.org
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
Sham in the mid-1960s is based on the idea that the complicated N-electron wave function …
[图书][B] Density functional theory
E Engel - 2011 - Springer
This book emerged from a course on density functional theory (DFT), first given at the
University of Munich more than a decade ago. The course was based on the classic texts by …
University of Munich more than a decade ago. The course was based on the classic texts by …
Theoretical surface science
A Gross - A Microscopic Perspective. Originally published in the …, 2003 - Springer
More than five years have passed since the first edition of this book was published. Surface
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …
science is still a very active field of research, and the fact that the Nobel Prize 2007 in …
Interacting quantum atoms—a review
JM Guevara-Vela, E Francisco, T Rocha-Rinza… - Molecules, 2020 - mdpi.com
The aim of this review is threefold. On the one hand, we intend it to serve as a gentle
introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it …
introduction to the Interacting Quantum Atoms (IQA) methodology for those unfamiliar with it …
Global natural orbital functional: Towards the complete description of the electron correlation
M Piris - Physical Review Letters, 2021 - APS
The current work presents a natural orbital functional (NOF) for electronic systems with any
spin value independent of the external potential being considered, that is, a global NOF …
spin value independent of the external potential being considered, that is, a global NOF …
An approximate exchange-correlation hole density as a functional of the natural orbitals
MA Buijse, EJ Baerends - Molecular Physics, 2002 - Taylor & Francis
The Fermi and Coulomb holes that can be used to describe the physics of electron
correlation are calculated and analysed for a number of typical cases, ranging from …
correlation are calculated and analysed for a number of typical cases, ranging from …
Universal generalization of density functional theory for static correlation
A major challenge for density functional theory (DFT) is its failure to treat static correlation,
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …
yielding errors in predicted charges, band gaps, van der Waals forces, and reaction barriers …
Density functional theory: Foundations reviewed
ES Kryachko, EV Ludena - Physics Reports, 2014 - Elsevier
Guided by the above motto (quotation), we review a broad range of issues lying at the
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
foundations of Density Functional Theory, DFT, a theory which is currently omnipresent in …
Reduced density matrix functional for many-electron systems
Reduced density matrix functional theory for the case of solids is presented and an
exchange-correlation functional based on a fractional power of the density matrix is …
exchange-correlation functional based on a fractional power of the density matrix is …