Erik van Lenthe

The Amsterdam Modeling Suite

Evert Jan Baerends, Néstor F. Aguirre, N. Austin, Jochen Autschbach et autres

In this paper, we present the Amsterdam Modeling Suite (AMS), a comprehensive software platform designed to support advanced molecular and materials simulations across a wide range of chemical and physical systems. AMS integrates cutting-edge quantum chemical methods, including Density Functional Theory (DFT) …

nl, us, Afrique du Sud, it, de, pl, ca, es, cz (code pays fourni par la source)

Two-Component GW Calculations: Cubic Scaling Implementation and Comparison of Vertex-Corrected and Partially Self-Consistent GW Variants

A. Förster, Erik van Lenthe, Edoardo Spadetto, Lucas Visscher

2 is in best agreement with the experimental reference values.

nl (code pays fourni par la source)

Two-component $GW$ calculations: Cubic scaling implementation and comparison of vertex corrected and partially self-consistent $GW$ variants

A. Förster, Erik van Lenthe, Edoardo Spadetto, Lucas Visscher

We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the $GW$ approximation (GWA) for closed-shell molecules. Our algorithm is based on the space-time formulation of the GWA and uses analytical continuation of the self-energy, and pair-atomic density fitting (PADF) …

nl (code pays fourni par la source)

A Quadratic Pair Atomic Resolution of the Identity Based SOS-AO-MP2 Algorithm Using Slater Type Orbitals

A. Förster, Mirko Franchini, Erik van Lenthe, Lucas Visscher

We report a production level implementation of pair atomic resolution of the identity (PARI) based second-order Møller-Plesset perturbation theory (MP2) in the Slater type orbital (STO) based Amsterdam Density Functional (ADF) code. As demonstrated by systematic benchmarks, dimerization and isomerization energies obtained …

be, nl (code pays fourni par la source)

Correction to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Robert Rüger, Erik van Lenthe, You Lü, Johannes Frenzel et autres

ADVERTISEMENT RETURN TO ISSUEPREVErratumNEXTORIGINAL ARTICLEThis notice is a correctionCorrection to Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight BindingRobert Rüger*, Erik van Lenthe, You Lu, Johannes Frenzel, Thomas Heine, and Lucas Visscher*Cite this: J. Chem. Theory …

Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding

Robert Rüger, Thomas A. Niehaus, Erik van Lenthe, Thomas Heine et autres

We report a time-dependent density functional based tight-binding (TD-DFTB) scheme for the calculation of UV/Vis spectra, explicitly taking into account the excitation of nuclear vibrations via the adiabatic Hessian Franck-Condon method with a harmonic approximation for the nuclear wavefunction. The theory of …

nl, fr (code pays fourni par la source)

Tight-binding approximations to time-dependent density functional theory: A fast approach for the calculation of electronically excited states

Robert Rüger, Erik van Lenthe, Thomas Heine, Lucas Visscher

We propose a new method of calculating electronically excited states that combines a density functional theory based ground state calculation with a linear response treatment that employs approximations used in the time-dependent density functional based tight binding (TD-DFTB) approach. The new method …

nl (code pays fourni par la source)

Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected Time-Dependent Density Functional Tight Binding

Robert Rüger, Erik van Lenthe, You Lü, Johannes Frenzel et autres

During the last two decades density functional based linear response approaches have become the de facto standard for the calculation of optical properties of small- and medium-sized molecules. At the heart of these methods is the solution of an eigenvalue equation in …

nl, ca, de, gb (code pays fourni par la source)

Accurate Coulomb Potentials for Periodic and Molecular Systems through Density Fitting

Mirko Franchini, P. H. T. Philipsen, Erik van Lenthe, Lucas Visscher

We present a systematically improvable density fitting scheme designed for accurate Coulomb potential evaluation of periodic and molecular systems. The method does not depend on the way the density is calculated, allowing for a basis set expansion as well as a numerical …

nl (code pays fourni par la source)

Predicting phosphorescent lifetimes and zero-field splitting of organometallic complexes with time-dependent density functional theory including spin–orbit coupling

Kazuhiko Mori, T. P. M. Goumans, Erik van Lenthe, Fangying Wang

The (photo)physical properties of organometallic complexes are crucially affected by relativistic effects. In a non- or scalar-relativistic picture, triplet states are threefold degenerate. Spin-orbit coupling lifts this degeneracy (zero-field splitting, ZFS) and enables phosphorescence from the three triplet-like states to the ground …

jp, nl, cn (code pays fourni par la source)

DFTB Parameters for the Periodic Table: Part 1, Electronic Structure

Mohammad Wahiduzzaman, Augusto F. Oliveira, Pier Philipsen, Lyuben Zhechkov et autres

A parametrization scheme for the electronic part of the density-functional based tight-binding (DFTB) method that covers the periodic table is presented. A semiautomatic parametrization scheme has been developed that uses Kohn-Sham energies and band structure curvatures of real and fictitious homoatomic crystal …

de, nl, tw (code pays fourni par la source)

Implementation of a Hybrid DFT Method for Calculating NMR Shieldings Using Slater-Type Orbitals with Spin−Orbital Coupling Included. Applications to 187Os, 195Pt, and 13C in Heavy-Metal Complexes

Mykhaylo Krykunov, Tom Ziegler, Erik van Lenthe

We report on the implementation of an algorithm for the calculation of the NMR shielding tensor. Our scheme is based on the Hartree-Fock method and the zeroth-order regular approximation (ZORA) Hamiltonian with spin-orbital coupling included. Gauge-including atomic orbitals (GIAOs) are employed to …

ca, nl (code pays fourni par la source)