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Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

The Journal of chemical physics, 2012-05, Vol.136 (20), p.204117-204117-10

2012

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The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

The Journal of chemical physics, 2012-09, Vol.137 (12), p.124102-124102

Jonsson, Hannes

2012

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Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

The Journal of chemical physics, 2023-04, Vol.158 (16)

2023

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Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study

The Journal of chemical physics, 2011-02, Vol.134 (7), p.074312-074312-7

2011

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Density-functional theory study of vibrational relaxation of CO stretching excitation on Si(100)

The Journal of chemical physics, 2008-11, Vol.129 (17), p.174702-174702-11

2008

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The kinetics of the ice–water interface from ab initio machine learning simulations

The Journal of chemical physics, 2023-05, Vol.158 (20)

2023

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Atomistic global optimization X: A Python package for optimization of atomistic structures

The Journal of chemical physics, 2022-08, Vol.157 (5), p.054701-054701

2022

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Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

The Journal of chemical physics, 2016-05, Vol.144 (20), p.204120-204120

2016

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Dehydrogenation of the liquid organic hydrogen carrier system 2-methylindole/2-methylindoline/2-methyloctahydroindole on Pt(111)

The Journal of chemical physics, 2019-10, Vol.151 (14), p.144711-144711

2019

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Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method

The Journal of chemical physics, 2017-02, Vol.146 (8), p.084313-084313

2017

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Charge migration and charge transfer in molecular systems

Structural Dynamics, 2017-11, Vol.4 (6), p.061508-061508

2017

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Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems

The Journal of chemical physics, 2019-11, Vol.151 (18), p.184111-184111

2019

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Developments and further applications of ephemeral data derived potentials

The Journal of chemical physics, 2023-10, Vol.159 (14)

2023

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One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms

The Journal of chemical physics, 2017-07, Vol.147 (4), p.044108-044108

2017

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WIEN2k: An APW+lo program for calculating the properties of solids

The Journal of chemical physics, 2020-02, Vol.152 (7), p.074101-074101

2020

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Direct orbital selection for projection-based embedding

The Journal of chemical physics, 2019-06, Vol.150 (21), p.214106-214106

2019

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General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

The Journal of chemical physics, 2012-05, Vol.136 (20), p.204103-204103-17

2012

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Atomistic structure search using local surrogate model

The Journal of chemical physics, 2022-11, Vol.157 (17), p.174115-174115

2022

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Generating candidates in global optimization algorithms using complementary energy landscapes

The Journal of chemical physics, 2023-07, Vol.159 (2)

2023

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What is the optimal mGGA exchange functional for solids?

The Journal of chemical physics, 2022-09, Vol.157 (9), p.094110-094110

2022

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A DFT study of water adsorption on rutile TiO2 (110) surface: The effects of surface steps

The Journal of chemical physics, 2016-07, Vol.145 (4), p.044702-044702

2016

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Oxidation induced restructuring of Rh–Ga SCALMS model catalyst systems

The Journal of chemical physics, 2020-09, Vol.153 (10), p.104702-104702

2020

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Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes

The Journal of chemical physics, 2022-12, Vol.157 (23), p.234106-234106

2022

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Active sampling for neural network potentials: Accelerated simulations of shear-induced deformation in Cu–Ni multilayers

The Journal of chemical physics, 2023-03, Vol.158 (11), p.114103-114103

2023

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H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

The Journal of chemical physics, 2023-11, Vol.159 (17)

2023

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Analysis of the Heyd-Scuseria-Ernzerhof density functional parameter space

The effect of the Perdew-Zunger self-interaction correction to density functionals on the energetics of small molecules

Vertical detachment energies of ammonia cluster anions using self-interaction-corrected methods

Valence-band electronic structure of iron phthalocyanine: An experimental and theoretical photoelectron spectroscopy study

Density-functional theory study of vibrational relaxation of CO stretching excitation on Si(100)

The kinetics of the ice–water interface from ab initio machine learning simulations

Atomistic global optimization X: A Python package for optimization of atomistic structures

Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids

Dehydrogenation of the liquid organic hydrogen carrier system 2-methylindole/2-methylindoline/2-methyloctahydroindole on Pt(111)

Puzzle of magnetic moments of Ni clusters revisited using quantum Monte Carlo method

Charge migration and charge transfer in molecular systems

Four-component relativistic time-dependent density-functional theory using a stable noncollinear DFT ansatz applicable to both closed- and open-shell systems

Developments and further applications of ephemeral data derived potentials

One-particle many-body Green’s function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms

WIEN2k: An APW+lo program for calculating the properties of solids

Direct orbital selection for projection-based embedding

General formulation of spin-flip time-dependent density functional theory using non-collinear kernels: Theory, implementation, and benchmarks

Atomistic structure search using local surrogate model

Generating candidates in global optimization algorithms using complementary energy landscapes

What is the optimal mGGA exchange functional for solids?

A DFT study of water adsorption on rutile TiO2 (110) surface: The effects of surface steps

Oxidation induced restructuring of Rh–Ga SCALMS model catalyst systems

Thermochemical evaluation of adaptive and fixed density functional theory quadrature schemes

Active sampling for neural network potentials: Accelerated simulations of shear-induced deformation in Cu–Ni multilayers

H2O–HCN complex: A new potential energy surface and intermolecular rovibrational states from rigorous quantum calculations

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