List of works - Volker Blum

Ab initio molecular simulations with numeric atom-centered orbitals

Accuracy of first-principles lateral interactions: Oxygen at Pd(100)

scholarly article in Physical Review B, vol. 75 no. 23, June 2007

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

All-Electron BSE@<i>GW</i> Method for <i>K</i>-Edge Core Electron Excitation Energies

scientific article published on 09 February 2022

All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

scientific article published on 01 January 2020

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001). ⬇️

scientific article published on 10 March 2015

Author Correction: Molecular engineering of organic-inorganic hybrid perovskites quantum wells

scientific article published on 20 July 2020

BaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film Photovoltaics

Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite

article

Competitive surface segregation of C, Al and S impurities in Fe(100)

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

scientific article published on 01 March 2020

Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal (15)N2-diazirine molecular tags

scientific article published on 25 March 2016

Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation

scientific article published on 07 May 2019

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu2 BaSn(S,Se)4 Absorber

scientific article published on 20 April 2017

Efficient Implicit Solvation Method for Full Potential DFT.

scientific article published on 14 September 2017

Efficient integration for all-electron electronic structure calculation using numeric basis functions

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework ⬇️

scientific article published in July 2014

Equilibration of stoichiometrically distorted Fe1-xAlx(100) surfaces

Equilibration processes in surfaces of the binary alloy Fe-Al

article published in 2002

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

correction of a scholarly article

Evolutionary approach for determining first-principles hamiltonians

scientific article published on 17 April 2005

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.

scientific article published in March 2015

Extending holographic LEED to ordered small-unit-cell superstructures

scholarly article in Physical Review B, vol. 58 no. 7, August 1998

Fast LEED intensity calculations for surface crystallography using Tensor LEED

scholarly article by Volker Blum & K. Heinz published March 2001 in Computer Physics Communications

Fe thin-film growth on Au(100): A self-surfactant effect and its limitations

scholarly article in Physical Review B, vol. 59 no. 24, June 1999

First-Principles Molecular Structure Search with a Genetic Algorithm ⬇️

scientific article published on 20 October 2015

First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

scientific article

First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt

scholarly article in Physical Review B, vol. 80 no. 22, December 2009

Frenkel-Holstein Hamiltonian applied to absorption spectra of quaterthiophene-based 2D hybrid organic-inorganic perovskites

scientific article published on 01 April 2020

GIMS: Graphical Interface for Materials Simulations

scientific article published on 07 January 2021

Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport

scientific article published on 30 June 2020

How cations change peptide structure.

scientific article

How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

article published in 2015

I2–II–IV–VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics

Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length

scientific article

Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer

scientific article published on 24 May 2013

Isomerism and Structural Fluxionality in the Au26 and Au26– Nanoclusters

scientific article published on 01 July 2014

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

scholarly article in Physical Review B, vol. 82 no. 16, October 2010

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproach ⬇️

scholarly article in Physical Review B, vol. 92 no. 19, November 2015

Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks

scientific article published in 2022

Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields.

scientific article

Low-molecular-weight carbon nitrides for solar hydrogen evolution

scientific article published on 13 January 2015

Mixed-basis cluster expansion for thermodynamics of bcc alloys

scholarly article in Physical Review B, vol. 70 no. 15, October 2004

Molecular engineering of organic-inorganic hybrid perovskites quantum wells

scientific article published on 11 November 2019

Native like helices in a specially designed β peptide in the gas phase

scientific article published on February 2015

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

scientific article published in 2022

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling

scientific article published on 17 September 2020

Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations

Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations

scholarly article in Physical Review B, vol. 72 no. 2, July 2005

Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion

scholarly article in Physical Review B, vol. 74 no. 3, July 2006

Publisher's Note: Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations [Phys. Rev. B72, 020104(R) (2005)]

scholarly article in Physical Review B, vol. 72 no. 6, August 2005

Quantification of substitutional disorder and atomic vibrations by LEED – the role of parameter correlations

Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy

scientific article published on 5 June 2016

Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites

scientific article published on 08 July 2016

Rational ligand choice extends the SABRE substrate scope

scientific article published on 16 July 2020

Relativistic correction scheme for core-level binding energies from GW

scientific article published on 01 September 2020

Reproducibility in density functional theory calculations of solids

scientific article

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

Role ofCoantisite segregation in theCoAl(111)surface

scholarly article in Physical Review B, vol. 71 no. 7, February 2005

Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?

Segregation and ordering at Fe1−xAlx(100) surfaces – a model case for binary alloys

Segregation in Strongly Ordering Compounds: A Key Role of Constitutional Defects

scientific article published in Physical Review Letters

Siesta: Recent developments and applications

scientific article published on 01 May 2020

Structural complexity in binary bcc ground states: The case of bcc Mo-Ta

scholarly article in Physical Review B, vol. 69 no. 2, January 2004

Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy

The Auger (autoionization) spectra excited by argon and neon ion bombardment of a magnesium surface

scholarly article by Volker Blum et al published 7 November 1994 in Journal of Physics: Condensed Matter

The CECAM electronic structure library and the modular software development paradigm

scientific article published on 01 July 2020

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

scientific article

The Elephant in the Room of Density Functional Theory Calculations

scientific article

The Pd()–R27°-O surface oxide revisited

The role of an energy-dependent inner potential in quantitative low-energy electron diffraction

article published in 2000

The surface oxide: A LEED, DFT and STM study

Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4

article published in 2017

Thermodynamic equilibrium conditions of graphene films on SiC.

scientific article published on 6 August 2013

Thermodynamically accessible titanium clusters TiN, N = 2-32.

scientific article published on 10 May 2018

Trends for isolated amino acids and dipeptides: Conformation, divalent ion binding, and remarkable similarity of binding to calcium and lead

scientific article

Unraveling the stability of polypeptide helices: critical role of van der Waals interactions

scientific article published on 16 March 2011

Urea-Modified Carbon Nitrides: Enhancing Photocatalytic Hydrogen Evolution by Rational Defect Engineering

scholarly article by Vincent Wing-hei Lau et al published 27 January 2017 in Advanced Energy Materials

Using genetic algorithms to map first-principles results to model Hamiltonians: Application to the generalized Ising model for alloys

article

Validation challenge of density-functional theory for peptides-example of Ac-Phe-Ala5-LysH(+).

scientific article published on 22 January 2014

Water adsorption at two unsolvated peptides with a protonated lysine residue: from self-solvation to solvation

scientific article published on 10 December 2012

Why graphene growth is very different on the C face than on the Si face of SiC: Insights from surface equilibria and the(3×3)−3C−SiC(1¯1¯1¯)reconstruction ⬇️

scholarly article in Physical Review B, vol. 91 no. 16, April 2015

List of works by Volker Blum

Ab initio molecular simulations with numeric atom-centered orbitals

Accuracy of first-principles lateral interactions: Oxygen at Pd(100)

Accurate localized resolution of identity approach for linear-scaling hybrid density functionals and for many-body perturbation theory

All-Electron BSE@<i>GW</i> Method for <i>K</i>-Edge Core Electron Excitation Energies

All-electron ab initio Bethe-Salpeter equation approach to neutral excitations in molecules with numeric atom-centered orbitals

All-electron formalism for total energy strain derivatives and stress tensor components for numeric atom-centered orbitals

Approaching truly freestanding graphene: the structure of hydrogen-intercalated graphene on 6H-SiC(0001). ⬇️

Author Correction: Molecular engineering of organic-inorganic hybrid perovskites quantum wells

BaCu2Sn(S,Se)4: Earth-Abundant Chalcogenides for Thin-Film Photovoltaics

Candidate photoferroic absorber materials for thin-film solar cells from naturally occurring minerals: enargite, stephanite, and bournonite

Competitive surface segregation of C, Al and S impurities in Fe(100)

DFTB+, a software package for efficient approximate density functional theory based atomistic simulations

Direct and cost-efficient hyperpolarization of long-lived nuclear spin states on universal (15)N2-diazirine molecular tags

Direct-Bandgap 2D Silver-Bismuth Iodide Double Perovskite: The Structure-Directing Influence of an Oligothiophene Spacer Cation

ELSI: A unified software interface for Kohn–Sham electronic structure solvers

Earth-Abundant Chalcogenide Photovoltaic Devices with over 5% Efficiency Based on a Cu2 BaSn(S,Se)4 Absorber

Efficient Implicit Solvation Method for Full Potential DFT.

Efficient integration for all-electron electronic structure calculation using numeric basis functions

Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework ⬇️

Equilibration of stoichiometrically distorted Fe1-xAlx(100) surfaces

Equilibration processes in surfaces of the binary alloy Fe-Al

Erratum: “DFTB+, a software package for efficient approximate density functional theory based atomistic simulations” [J. Chem. Phys. 152, 124101 (2020)]

Evolutionary approach for determining first-principles hamiltonians

Exploring the conformational preferences of 20-residue peptides in isolation: Ac-Ala19-Lys + H(+)vs. Ac-Lys-Ala19 + H(+) and the current reach of DFT.

Extending holographic LEED to ordered small-unit-cell superstructures

Fast LEED intensity calculations for surface crystallography using Tensor LEED

Fe thin-film growth on Au(100): A self-surfactant effect and its limitations

First-Principles Molecular Structure Search with a Genetic Algorithm ⬇️

First-principles data set of 45,892 isolated and cation-coordinated conformers of 20 proteinogenic amino acids

First-principles determination of low-temperature order and ground states of Fe-Ni, Fe-Pd, and Fe-Pt

Frenkel-Holstein Hamiltonian applied to absorption spectra of quaterthiophene-based 2D hybrid organic-inorganic perovskites

GIMS: Graphical Interface for Materials Simulations

Highly Distorted Chiral Two-Dimensional Tin Iodide Perovskites for Spin Polarized Charge Transport

How cations change peptide structure.

How mono-valent cations bend peptide turns and a first-principles database of amino acids and dipeptides

Hybrid functionals for large periodic systems in an all-electron, numeric atom-centered basis framework

I2–II–IV–VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics

Impact of vibrational entropy on the stability of unsolvated peptide helices with increasing length

Isomer-selective detection of hydrogen-bond vibrations in the protonated water hexamer

Isomerism and Structural Fluxionality in the Au26 and Au26– Nanoclusters

Large-scale surface reconstruction energetics of Pt(100) and Au(100) by all-electron density functional theory

Length dependence of ionization potentials of transacetylenes: Internally consistent DFT/GWapproach ⬇️

Localized Resolution of Identity Approach to the Analytical Gradients of Random-Phase Approximation Ground-State Energy: Algorithm and Benchmarks

Long-Lived 13C2 Nuclear Spin States Hyperpolarized by Parahydrogen in Reversible Exchange at Microtesla Fields.

Low-molecular-weight carbon nitrides for solar hydrogen evolution

Mixed-basis cluster expansion for thermodynamics of bcc alloys

Molecular engineering of organic-inorganic hybrid perovskites quantum wells

Native like helices in a specially designed β peptide in the gas phase

Nuclear–electronic orbital approach to quantization of protons in periodic electronic structure calculations

Numeric atom-centered-orbital basis sets with valence-correlation consistency from H to Ar

Organic-to-inorganic structural chirality transfer in a 2D hybrid perovskite and impact on Rashba-Dresselhaus spin-orbit coupling

Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations

Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations

Prediction of unusual stable ordered structures of Au-Pd alloys via a first-principles cluster expansion

Publisher's Note: Prediction of ordered structures in the bcc binary systems of Mo, Nb, Ta, and W from first-principles search of approximately 3,000,000 possible configurations [Phys. Rev. B72, 020104(R) (2005)]

Quantification of substitutional disorder and atomic vibrations by LEED – the role of parameter correlations

Quantitative Subsurface Atomic Structure Fingerprint for 2D Materials and Heterostructures by First-Principles-Calibrated Contact-Resonance Atomic Force Microscopy

Rational design of carbon nitride photocatalysts by identification of cyanamide defects as catalytically relevant sites

Rational ligand choice extends the SABRE substrate scope

Relativistic correction scheme for core-level binding energies from GW

Reproducibility in density functional theory calculations of solids

Resolution-of-identity approach to Hartree–Fock, hybrid density functionals, RPA, MP2 andGWwith numeric atom-centered orbital basis functions

Role ofCoantisite segregation in theCoAl(111)surface

Secondary Structure of Ac-Alan-LysH+ Polyalanine Peptides (n = 5,10,15) in Vacuo: Helical or Not?

Segregation and ordering at Fe1−xAlx(100) surfaces – a model case for binary alloys

Segregation in Strongly Ordering Compounds: A Key Role of Constitutional Defects

Siesta: Recent developments and applications

Structural complexity in binary bcc ground states: The case of bcc Mo-Ta

Structural investigation of nanocrystalline graphene grown on (6√3 × 6√3)R30°-reconstructed SiC surfaces by molecular beam epitaxy

The Auger (autoionization) spectra excited by argon and neon ion bombardment of a magnesium surface

The CECAM electronic structure library and the modular software development paradigm

The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science

The Elephant in the Room of Density Functional Theory Calculations

The Pd()–R27°-O surface oxide revisited

The role of an energy-dependent inner potential in quantitative low-energy electron diffraction

The surface oxide: A LEED, DFT and STM study

Thermodynamic Equilibria in Carbon Nitride Photocatalyst Materials and Conditions for the Existence of Graphitic Carbon Nitride g-C3N4

Thermodynamic equilibrium conditions of graphene films on SiC.

Thermodynamically accessible titanium clusters TiN, N = 2-32.