UB Paderborn / Katalog / Suche / in CDI

1 – 25 von 141

Sortiert nach

Localization and delocalization errors in density functional theory and implications for band-gap prediction

Physical review letters, 2008-04, Vol.100 (14), p.146401-146401, Article 146401

2008

Volltextzugriff (PDF)

Pushing the frontiers of density functionals by solving the fractional electron problem

Science (American Association for the Advancement of Science), 2021-12, Vol.374 (6573), p.1385-1389

2021

Volltextzugriff (PDF)

Similarity transformation of the electronic Schrödinger equation via Jastrow factorization

The Journal of chemical physics, 2019-08, Vol.151 (6)

2019

Volltextzugriff (PDF)

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

The Journal of chemical physics, 2012-05, Vol.136 (20), p.204111-204111-13

2012

Volltextzugriff (PDF)

Many-electron self-interaction error in approximate density functionals

The Journal of chemical physics, 2006-11, Vol.125 (20), p.201102-201102-4

2006

Volltextzugriff (PDF)

Improving band gap prediction in density functional theory from molecules to solids

Physical review letters, 2011-07, Vol.107 (2), p.026403-026403, Article 026403

2011

Volltextzugriff (PDF)

Local scaling correction for reducing delocalization error in density functional approximations

Physical review letters, 2015-02, Vol.114 (5), p.053001-053001, Article 053001

2015

Volltextzugriff (PDF)

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

The Journal of chemical physics, 2015-05, Vol.142 (19), p.194114-194114

2015

Volltextzugriff (PDF)

Delocalization errors in density functionals and implications for main-group thermochemistry

The Journal of chemical physics, 2008-11, Vol.129 (20), p.204112-204112

2008

Volltextzugriff (PDF)

Analytical evaluation of Fukui functions and real-space linear response function

The Journal of chemical physics, 2012-04, Vol.136 (14), p.144110-144110-9

2012

Volltextzugriff (PDF)

Challenges for Density Functional Theory

Chemical reviews, 2012-01, Vol.112 (1), p.289-320

2012

Volltextzugriff (PDF)

Self-interaction-free exchange-correlation functional for thermochemistry and kinetics

The Journal of chemical physics, 2006-03, Vol.124 (9), p.091102-091102-4

2006

Volltextzugriff (PDF)

Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems

The Journal of chemical physics, 2022-06, Vol.156 (23), p.234108-234108

2022

Volltextzugriff (PDF)

Assessment of a new local exchange functional OPTX

Chemical physics letters, 2001-06, Vol.341 (3), p.319-328

2001

Volltextzugriff (PDF)

Transcorrelated coupled cluster methods

The Journal of chemical physics, 2021-11, Vol.155 (19), p.191101-191101

2021

Volltextzugriff (PDF)

Insights into Current Limitations of Density Functional Theory

Science (American Association for the Advancement of Science), 2008-08, Vol.321 (5890), p.792-794

2008

Volltextzugriff (PDF)

Influence of Coulomb-attenuation on exchange-correlation functional quality

Physical chemistry chemical physics : PCCP, 2006-01, Vol.8 (39), p.4543-4549

2006

Volltextzugriff (PDF)

Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets

The Journal of chemical physics, 2021-07, Vol.155 (1), p.011102-011102

2021

Volltextzugriff (PDF)

The derivative discontinuity of the exchange-correlation functional

Physical chemistry chemical physics : PCCP, 2014-07, Vol.16 (28), p.14378-14387

2014

Volltextzugriff (PDF)

Revealing Noncovalent Interactions

Journal of the American Chemical Society, 2010-05, Vol.132 (18), p.6498-6506

2010

Volltextzugriff (PDF)

Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection

The Journal of chemical physics, 2007-07, Vol.127 (3), p.034101-034101-14

2007

Volltextzugriff (PDF)

Fractional charge perspective on the band gap in density-functional theory

Physical review. B, Condensed matter and materials physics, 2008-03, Vol.77 (11), Article 115123

2008

Volltextzugriff (PDF)

Fractional spins and static correlation error in density functional theory

The Journal of chemical physics, 2008-09, Vol.129 (12), p.121104-121104-4

2008

Volltextzugriff (PDF)

Discontinuous nature of the exchange-correlation functional in strongly correlated systems

Physical review letters, 2009-02, Vol.102 (6), p.066403-066403, Article 066403

2009

Volltextzugriff (PDF)

Development of exchange-correlation functionals with minimal many-electron self-interaction error

The Journal of chemical physics, 2007-05, Vol.126 (19), p.191109-191109

2007

Volltextzugriff (PDF)

1 – 25 von 141

Suche als RSS-Feed

Suchergebnisse filtern

Filter anzeigen

Nur zeigen

Geprüft (Peer-Review)
(130)
Mit Volltextzugriff
(134)

Publikationsform

Sprache

Erscheinungsjahr

n.n

Thema

Science & Technology
(88)
Physical Sciences
(61)
Physics
(59)
Chemistry
(54)
Physics, Atomic, Molecular & Chemical
(52)
Chemistry, Physical
(51)
Life Sciences & Biomedicine
(22)
Humans
(18)
Adult
(13)
Female
(13)
Male
(13)
Neurosciences
(12)
Neurosciences & Neurology
(12)
Young Adult
(10)
Cognitive Ability
(9)
Density Functional Theory
(9)
Adolescent
(8)
Approximation
(7)
Cognition & Reasoning
(7)
Electrons
(7)

15 weitere anzeigen...

Weniger anzeigen...

Neu hinzugefügt

... seit 90 Tagen
(3)

Menü

Weitere Dienste

Einstellungen

Localization and delocalization errors in density functional theory and implications for band-gap prediction

Pushing the frontiers of density functionals by solving the fractional electron problem

Similarity transformation of the electronic Schrödinger equation via Jastrow factorization

Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory

Many-electron self-interaction error in approximate density functionals

Improving band gap prediction in density functional theory from molecules to solids

Local scaling correction for reducing delocalization error in density functional approximations

On the accuracy of density functional theory and wave function methods for calculating vertical ionization energies

Delocalization errors in density functionals and implications for main-group thermochemistry

Analytical evaluation of Fukui functions and real-space linear response function

Challenges for Density Functional Theory

Self-interaction-free exchange-correlation functional for thermochemistry and kinetics

Performance of a one-parameter correlation factor for transcorrelation: Study on a series of second row atomic and molecular systems

Assessment of a new local exchange functional OPTX

Transcorrelated coupled cluster methods

Insights into Current Limitations of Density Functional Theory

Influence of Coulomb-attenuation on exchange-correlation functional quality

Binding curve of the beryllium dimer using similarity-transformed FCIQMC: Spectroscopic accuracy with triple-zeta basis sets

The derivative discontinuity of the exchange-correlation functional

Revealing Noncovalent Interactions

Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection

Fractional charge perspective on the band gap in density-functional theory

Fractional spins and static correlation error in density functional theory

Discontinuous nature of the exchange-correlation functional in strongly correlated systems

Development of exchange-correlation functionals with minimal many-electron self-interaction error

Suchergebnisse filtern