[HTML][HTML] The variational quantum eigensolver: a review of methods and best practices
The variational quantum eigensolver (or VQE), first developed by Peruzzo et al.(2014), has
received significant attention from the research community in recent years. It uses the …
received significant attention from the research community in recent years. It uses the …
DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science
In this paper, the history, present status, and future of density-functional theory (DFT) is
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
informally reviewed and discussed by 70 workers in the field, including molecular scientists …
CRYSTAL23: A program for computational solid state physics and chemistry
The Crystal program for quantum-mechanical simulations of materials has been bridging the
realm of molecular quantum chemistry to the realm of solid state physics for many years …
realm of molecular quantum chemistry to the realm of solid state physics for many years …
Photocatalytic Z‐Scheme Overall Water Splitting: Recent Advances in Theory and Experiments
Photocatalytic water splitting is considered one of the most important and appealing
approaches for the production of green H2 to address the global energy demand. The …
approaches for the production of green H2 to address the global energy demand. The …
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals
N Mardirossian, M Head-Gordon - Molecular physics, 2017 - Taylor & Francis
In the past 30 years, Kohn–Sham density functional theory has emerged as the most popular
electronic structure method in computational chemistry. To assess the ever-increasing …
electronic structure method in computational chemistry. To assess the ever-increasing …
From a quantum-electrodynamical light–matter description to novel spectroscopies
Insights from spectroscopic experiments led to the development of quantum mechanics as
the common theoretical framework for describing the physical and chemical properties of …
the common theoretical framework for describing the physical and chemical properties of …
Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
H Ebert, D Koedderitzsch, J Minar - Reports on Progress in …, 2011 - iopscience.iop.org
The modern version of the KKR (Korringa–Kohn–Rostoker) method represents the
electronic structure of a system directly and efficiently in terms of its single-particle Green's …
electronic structure of a system directly and efficiently in terms of its single-particle Green's …
Modelling heterogeneous interfaces for solar water splitting
The generation of hydrogen from water and sunlight offers a promising approach for
producing scalable and sustainable carbon-free energy. The key of a successful solar-to …
producing scalable and sustainable carbon-free energy. The key of a successful solar-to …
[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 …
Local density functional theory of atoms and molecules
A local density functional theory of the ground electronic states of atoms and molecules is
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …
generated from three assumptions:(i) The energy functional is local.(ii) The chemical …