Error Estimates for Solid-State Density-Functional Theory Predictions: An Overview by Means of the Ground-State Elemental Crystals

Solid State ◽

Error Estimates ◽

Ground State ◽

Density Functional ◽

State Density ◽

Twelve outstanding problems in ground-state density functional theory: A bouquet of puzzles

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2010.09.002 ◽

2011 ◽

Vol 963 (1) ◽

pp. 2-6 ◽

Cited By ~ 35

Author(s):

Adrienn Ruzsinszky ◽

John P. Perdew

Keyword(s):

Ground State ◽

Density Functional ◽

State Density ◽

Functional Theory ◽

Ground State Density

Understanding the Terahertz Spectra of Crystalline Pharmaceuticals: Terahertz Spectroscopy and Solid-State Density Functional Theory Study of (S)-(+)-Ibuprofen and (RS)-Ibuprofen

Journal of Pharmaceutical Sciences ◽

10.1002/jps.22339 ◽

2011 ◽

Vol 100 (3) ◽

pp. 1116-1129 ◽

Cited By ~ 50

Author(s):

Matthew D. King ◽

William D. Buchanan ◽

Timothy M. Korter

Keyword(s):

Solid State ◽

Density Functional ◽

Terahertz Spectroscopy ◽

State Density ◽

Density Functional Theory Study ◽

A solid-state density functional theory investigation of the effect of metal substitution (Metal=Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

Journal of Molecular Structure ◽

10.1016/j.molstruc.2013.05.055 ◽

2013 ◽

Vol 1048 ◽

pp. 214-222 ◽

Cited By ~ 4

Author(s):

Steven Pellizzeri ◽

Ewelina M. Witko ◽

Timothy M. Korter ◽

Jon Zubieta

Keyword(s):

Solid State ◽

Density Functional ◽

State Density ◽

Metal Substitution ◽

Some Fundamental Issues in Ground-State Density Functional Theory: A Guide for the Perplexed

Journal of Chemical Theory and Computation ◽

10.1021/ct800531s ◽

2009 ◽

Vol 5 (4) ◽

pp. 902-908 ◽

Cited By ~ 241

Author(s):

John P. Perdew ◽

Adrienn Ruzsinszky ◽

Lucian A. Constantin ◽

Jianwei Sun ◽

Gábor I. Csonka

Keyword(s):

Ground State ◽

Density Functional ◽

State Density ◽

Functional Theory ◽

Ground State Density

Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulations

Physical Chemistry Chemical Physics ◽

10.1039/d0cp03150j ◽

2020 ◽

Vol 22 (35) ◽

pp. 19672-19679 ◽

Cited By ~ 1

Author(s):

A. D. Squires ◽

Adam J. Zaczek ◽

R. A. Lewis ◽

Timothy M. Korter

Keyword(s):

Solid State ◽

Density Functional ◽

Terahertz Spectroscopy ◽

State Density ◽

Spectral Features ◽

Thermal Contraction ◽

Vibrational Modes ◽

New spectral features and anomalous shifting of vibrational modes of beta quinacridone are revealed, unusual thermal contraction the likely origin.

Investigation of the Low-Frequency Vibrations of Crystalline Tartaric Acid Using Terahertz Spectroscopy and Solid-State Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp204854e ◽

2011 ◽

Vol 115 (35) ◽

pp. 10052-10058 ◽

Cited By ~ 17

Author(s):

Ewelina M. Witko ◽

Timothy M. Korter

Keyword(s):

Solid State ◽

Tartaric Acid ◽

Density Functional ◽

Terahertz Spectroscopy ◽

Low Frequency ◽

State Density ◽

Synthesis and Characterization of Nanostructured Magnesium Oxide: Insight from Solid-State Density Functional Theory Calculations

Journal of Inorganic and Organometallic Polymers and Materials ◽

10.1007/s10904-016-0411-x ◽

2016 ◽

Vol 26 (6) ◽

pp. 1413-1420 ◽

Cited By ~ 11

Author(s):

Neetu Singh ◽

Prabhat Kumar Singh ◽

Anuradha Shukla ◽

Satyendra Singh ◽

Poonam Tandon

Keyword(s):

Solid State ◽

Magnesium Oxide ◽

Density Functional ◽

Density Functional Theory Calculations ◽

State Density ◽

Synthesis And Characterization ◽

The quadrupole moment of the 3∕2+ nuclear ground state of Au197 from electric field gradient relativistic coupled cluster and density-functional theory of small molecules and the solid state

The Journal of Chemical Physics ◽

10.1063/1.1869975 ◽

2005 ◽

Vol 122 (12) ◽

pp. 124317 ◽

Cited By ~ 33

Author(s):

Peter Schwerdtfeger ◽

Radovan Bast ◽

Michael C. L. Gerry ◽

Christoph R. Jacob ◽

Martin Jansen ◽

...

Keyword(s):

Solid State ◽

Electric Field ◽

Electric Field Gradient ◽

Small Molecules ◽

Ground State ◽

Density Functional ◽

Coupled Cluster ◽

Functional Theory ◽

Nuclear Ground State

Exact Ground State Density-Functional Theory for Impurity Models Coupled to External Reservoirs and Transport Calculations

Physical Review Letters ◽

10.1103/physrevlett.100.086401 ◽

2008 ◽

Vol 100 (8) ◽

Cited By ~ 54

Author(s):

Peter Schmitteckert ◽

Ferdinand Evers

Keyword(s):

Ground State ◽

Density Functional ◽

State Density ◽

Functional Theory ◽

Exact Ground State ◽

Impurity Models ◽

Ground State Density

Modified Corrections for London Forces in Solid-State Density Functional Theory Calculations of Structure and Lattice Dynamics of Molecular Crystals

The Journal of Physical Chemistry A ◽

10.1021/jp303746a ◽

2012 ◽

Vol 116 (25) ◽

pp. 6927-6934 ◽

Cited By ~ 20

Author(s):

Matthew D. King ◽

Timothy M. Korter

Keyword(s):

Solid State ◽

Lattice Dynamics ◽

Density Functional ◽

Molecular Crystals ◽

Density Functional Theory Calculations ◽

State Density ◽