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exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

Journal of physics. Condensed matter, 2014-09, Vol.26 (36), p.363202-363202

2014

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Bethe-Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code

Electronic Structure, 2019-08, Vol.1 (3), p.37001

2019

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The Dielectric Constant of Self‐Assembled Monolayers

Advanced functional materials, 2008-12, Vol.18 (24), p.3999-4006

2008

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Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Physical review. B, Condensed matter and materials physics, 2012-08, Vol.86 (8), Article 085107

2012

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Encapsulation of Conjugated Oligomers in Single-Walled Carbon Nanotubes: Towards Nanohybrids for Photonic Devices

Advanced materials (Weinheim), 2010-04, Vol.22 (14), p.1635-1639

2010

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Microhartree precision in density functional theory calculations

Physical review. B, 2018-04, Vol.97 (16), Article 161105

2018

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Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride

Physical review. B, 2018-06, Vol.97 (24), Article 241114

2018

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Optical spectra from molecules to crystals: Insight from many-body perturbation theory

Physical review. B, Condensed matter and materials physics, 2015-11, Vol.92 (20), Article 205126

2015

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Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects

Physical review. B, 2021-05, Vol.103 (19), p.1, Article 195128

2021

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Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Physical review. B, 2020-04, Vol.101 (16), p.1, Article 165102

2020

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Electronic Interactions between "Pea" and "Pod": The Case of Oligothiophenes Encapsulated in Carbon Nanotubes

Small (Weinheim an der Bergstrasse, Germany), 2011-07, Vol.7 (13), p.1807-1815

2011

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Understanding the effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers

Journal of physics. Condensed matter, 2017-10, Vol.29 (39), p.394005-394005

2017

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Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers

Physical review. B, Condensed matter and materials physics, 2015-11, Vol.92 (20), Article 205105

2015

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Beyond the Tamura model of phonon-isotope scattering

Physical review. B, 2024-04, Vol.109 (16), Article 165201

2024

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Ehrenfest dynamics implemented in the all-electron package exciting

Electronic Structure, 2022-09, Vol.4 (3), p.37001

2022

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Photoemission signatures of nonequilibrium carrier dynamics from first principles

Physical review. B, 2020-01, Vol.101 (3), p.1, Article 035128

2020

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Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles

Physical review. B, 2017-04, Vol.95 (15), p.155121, Article 155121

2017

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Cohesive and surface energies of π -conjugated organic molecular crystals: A first-principles study

Physical review. B, Condensed matter and materials physics, 2008-06, Vol.77 (24), Article 245316

2008

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Accessing the Anisotropic Nonthermal Phonon Populations in Black Phosphorus

Nano letters, 2021-07, Vol.21 (14), p.6171-6178

2021

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Density-functional study for the oligomers of poly( para -phenylene): Band structures and dielectric tensors

Physical review. B, Condensed matter, 1999-09, Vol.60 (11), p.7891-7898

1999

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Ab initio approach for gap plasmonics

Physical review. B, 2016-10, Vol.94 (16), p.165418, Article 165418

2016

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Oligoacene exciton binding energies : Their dependence on molecular size

Physical review. B, Condensed matter and materials physics, 2005-02, Vol.71 (8), p.081202.1-081202.4, Article 081202

2005

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Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene

Physical review. B, Condensed matter and materials physics, 2011-08, Vol.84 (8), Article 085437

2011

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Hybrid Materials: Still Challenging for Ab Initio Theory?

Physica status solidi. A, Applications and materials science, 2024-01, Vol.221 (1), p.n/a

2024

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Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals

Physical review. B, 2023-12, Vol.108 (23), Article 235161

2023

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exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory

Bethe-Salpeter equation for absorption and scattering spectroscopy: implementation in the exciting code

The Dielectric Constant of Self‐Assembled Monolayers

Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Encapsulation of Conjugated Oligomers in Single-Walled Carbon Nanotubes: Towards Nanohybrids for Photonic Devices

Microhartree precision in density functional theory calculations

Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride

Optical spectra from molecules to crystals: Insight from many-body perturbation theory

Theoretical description of optical and x-ray absorption spectra of MgO including many-body effects

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

Electronic Interactions between "Pea" and "Pod": The Case of Oligothiophenes Encapsulated in Carbon Nanotubes

Understanding the effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers

Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers

Beyond the Tamura model of phonon-isotope scattering

Ehrenfest dynamics implemented in the all-electron package exciting

Photoemission signatures of nonequilibrium carrier dynamics from first principles

Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles

Cohesive and surface energies of π -conjugated organic molecular crystals: A first-principles study

Accessing the Anisotropic Nonthermal Phonon Populations in Black Phosphorus

Density-functional study for the oligomers of poly( para -phenylene): Band structures and dielectric tensors

Ab initio approach for gap plasmonics

Oligoacene exciton binding energies : Their dependence on molecular size

Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene

Hybrid Materials: Still Challenging for Ab Initio Theory?

Accurate and efficient treatment of spin-orbit coupling via second variation employing local orbitals

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