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 …
Orbital-free kinetic-energy density functional theory
YA Wang, EA Carter - Theoretical methods in condensed phase chemistry, 2000 - Springer
In the beginning of quantum mechanical Density-Functional Theory (DFT), there was
theThomas-Fermi (TF) model, which uses the electron density p (r)(a function ofonly 3 …
theThomas-Fermi (TF) model, which uses the electron density p (r)(a function ofonly 3 …
Approximate density functional theory as a practical tool in molecular energetics and dynamics
T Ziegler - Chemical Reviews, 1991 - ACS Publications
I. Introduction Approximate density functional theory (DFT) has over the pastdecade
emerged as a tangible and versatile computational method. It has been employed suc …
emerged as a tangible and versatile computational method. It has been employed suc …
Density functional. Theory and application to atoms and molecules
Á Nagy - Physics Reports, 1998 - Elsevier
The density functional theory is one of the most efficient and promising methods of quantum
physics and chemistry. It is a theory of electronic structure formulated in terms of the electron …
physics and chemistry. It is a theory of electronic structure formulated in terms of the electron …
[图书][B] Many-electron densities and reduced density matrices
J Cioslowski - 2012 - books.google.com
Science advances by leaps and bounds rather than linearly in time. I t is not uncommon for a
new concept or approach to generate a lot of initial interest, only to enter a quiet period of …
new concept or approach to generate a lot of initial interest, only to enter a quiet period of …
Attempts toward a pair density functional theory
P Ziesche - International journal of quantum chemistry, 1996 - Wiley Online Library
A generalized density functional theory (DFT) is proposed based on a generalized
Hohenberg-Kohn theorem with the pair density as the key quantity and the kinetic energy as …
Hohenberg-Kohn theorem with the pair density as the key quantity and the kinetic energy as …
[图书][B] Investigation of corrosion inhibitors adsorption on metals using density functional theory and molecular dynamics simulation
The use of computational chemistry as a tool in the design and development of organic
corrosion inhibitors has been greatly enhanced by the development of density functional …
corrosion inhibitors has been greatly enhanced by the development of density functional …
Review on cerium intermetallic compounds: a bird's eye outlook through DFT
SF Matar - Progress in Solid State Chemistry, 2013 - Elsevier
Cerium based intermetallic compounds exhibit a wealth of physical properties originating
from the electronic states of Ce, ie diamagnetic Ce 4+([Xe] 4f 0), paramagnetic Ce 3+([Xe] 4f …
from the electronic states of Ce, ie diamagnetic Ce 4+([Xe] 4f 0), paramagnetic Ce 3+([Xe] 4f …
Cobalt Centered Trigonal RE6 Prisms and Mg4 Clusters as Basic Structural Units in RE4CoMg (RE = Y, La, Pr, Nd, Sm, Gd–Tm)
S Tuncel, RD Hoffmann, B Chevalier… - Zeitschrift für …, 2007 - Wiley Online Library
The new rare earth metal rich intermetallic compounds RE4CoMg (RE= Y, La, Pr, Nd, Sm,
Gd–Tm) were prepared via melting of the elements in sealed tantalum tubes in a water …
Gd–Tm) were prepared via melting of the elements in sealed tantalum tubes in a water …
Synthesis, Structure and Chemical Bonding of RE4RuMg (RE = La–Nd, Sm, Gd–Ho)
S Tuncel, B Chevalier, SF Matar… - … für anorganische und …, 2007 - Wiley Online Library
The rare earth metal rich compounds RE4RuMg (RE= La–Nd, Sm, Gd–Ho) were obtained
by induction‐melting of the elements in sealed tantalum tubes in a water‐cooled sample …
by induction‐melting of the elements in sealed tantalum tubes in a water‐cooled sample …