366 citations · 1.6k across the 31 of their papers we have counts for
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Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer Architectures
Xiang Yuan, Loic Halbert, Johann Pototschnig +4
We present the development and implementation of the relativistic coupled cluster linear response theory (CC-LR) which allows the determination of molecular properties arising from…
Two-component calculations: Cubic scaling implementation and comparison of vertex corrected and partially self-consistent variants
Arno Förster, Erik van Lenthe, Edoardo Spadetto +1
We report an all-electron, atomic orbital (AO) based, two-component (2C) implementation of the approximation (GWA) for closed-shell molecules. Our algorithm is based on the sp…
Characterization of Excited States in Time-Dependent Density Functional Theory Using Localized Molecular Orbitals
Souloke Sen, Bruno Senjean, Lucas Visscher
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While…
Towards Pair Atomic Density Fitting for Correlation Energies with Benchmark Accuracy
Edoardo Spadetto, Pier Herman Theodoor Philipsen, Arno Förster +1
Pair atomic density fitting (PADF) is a promising strategy to reduce the scaling with system size of quantum chemical methods for the calculation of the correlation energy like the…
Quasiparticle Self-Consistent -Bethe-Salpeter equation calculations for large chromophoric systems
Arno Förster, Lucas Visscher
The -Bethe-Salpeter Equation (BSE) method is promising for calculating the low-lying excited states of molecular systems. So far, it has only been applied to rather small molec…
Assessing MP2 frozen natural orbitals in relativistic correlated electronic structure calculations
Xiang Yuan, Lucas Visscher, Andre Severo Pereira Gomes
The high computational scaling with the number of correlated electrons and the size of the basis set is a bottleneck which limits applications of coupled cluster (CC) algorithms. T…
Relativistic reduced density matrix functional theory
M. Rodríguez-Mayorga, K. J. H. Giesbertz, L. Visscher
As a new approach to efficiently describe correlation effects in the relativistic quantum world we propose to consider reduced density matrix functional theory, where the key quant…
Exploring the Statically Screened Correction to the Self-Energy: Charged Excitations and Total Energies of Finite Systems
Arno Förster, Lucas Visscher
Electron correlation in finite and extended systems is often described in an effective single-particle framework within the approximation. Here, we use the statically screened…
Electronic Spectra of Ytterbium Fluoride from Relativistic Electronic Structure Calculations
Johann V. Pototschnig, Kenneth G. Dyall, Lucas Visscher +1
We report an investigation of the low-lying excited states of the YbF molecule--a candidate molecule for experimental measurements of the electron electric dipole moment--with 2-co…
Implementation of relativistic coupled cluster theory for massively parallel GPU-accelerated computing architectures
Johann V. Pototschnig, Anastasios Papadopoulos, Dmitry I. Lyakh +5
In this paper, we report a reimplementation of the core algorithms of relativistic coupled cluster theory aimed at modern heterogeneous high-performance computational infrastructur…
GW100: A Slater Type Orbital Perspective
Arno Förster, Lucas Visscher
We calculate complete basis set (CBS) limit extrapolated ionization potentials (IP) and electron affinities (EA) with Slater Type Basis sets for the molecules in the GW100 database…
Generalization of intrinsic orbitals to Kramers-paired quaternion spinors, molecular fragments and valence virtual spinors
Bruno Senjean, Souloke Sen, Michal Repisky +2
Localization of molecular orbitals finds its importance in the representation of chemical bonding (and anti-bonding) and in the local correlation treatments beyond mean-field appro…
Low-order Scaling by Pair Atomic Density Fitting
Arno Förster, Lucas Visscher
We derive a low-scaling algorithm for molecules, using pair atomic density fitting (PADF) and an imaginary time representation of the Green's function and describe its imp…
Environmental effects with Frozen Density Embedding in Real-Time Time-Dependent Density Functional Theory using localized basis functions
Matteo De Santis, Leonardo Belpassi, Christoph R. Jacob +4
Frozen Density Embedding (FDE) represents a versatile embedding scheme to describe the environmental effect on the electron dynamics in molecular systems. The extension of the gene…
The DIRAC code for relativistic molecular calculations
Trond Saue, Radovan Bast, Andre Severo Pereira Gomes +24
DIRAC is a freely distributed general-purpose program system for 1-, 2- and 4-component relativistic molecular calculations at the level of Hartree--Fock, Kohn--Sham (including ran…
Relativistic Cholesky-decomposed density matrix MP2
Benjamin Helmich-Paris, Michal Repisky, Lucas Visscher
In the present article, we introduce the relativistic Cholesky-decomposed density (CDD) matrix second-order Møller-Plesset perturbation theory (MP2) energies. The working equations…
Equation-of-Motion Coupled-Cluster Theory based on the 4-component Dirac-Coulomb(-Gaunt) Hamiltonian. Energies for single electron detachment, attachment and electronically excited states
Avijit Shee, Trond Saue, Lucas Visscher +1
We report in this paper an implementation of 4-component relativistic Hamiltonian based Equation-of-Motion Coupled-Cluster with singles and doubles (EOM-CCSD) theory for the calcul…
Laplace-transformed atomic orbital-based Møller-Plesset perturbation theory for relativistic two-component Hamiltonians
Benjamin Helmich-Paris, Michal Repisky, Lucas Visscher
We present a formulation of Laplace-transformed atomic orbital-based second-order Møller-Plesset perturbation theory (MP2) energies for two-component Hamiltonians in the Kramers-re…
Vibrationally resolved UV/Vis spectroscopy with time-dependent density functional based tight binding
Robert Rüger, Thomas Niehaus, Erik van Lenthe +2
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 v…
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 +1
We propose a new method of calculating electronically excited states that combines a density functional theory (DFT) based ground state calculation with a linear response treatment…
Efficient Calculation of Electronic Absorption Spectra by Means of Intensity-Selected TD-DFTB
Robert Rüger, Erik van Lenthe, You Lu +3
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-size…
An Accurate and Linear Scaling Method to Calculate Charge-Transfer Excitation Energies and Diabatic Couplings
Michele Pavanello, Troy Van Voorhis, Lucas Visscher +1
Quantum--Mechanical methods that are both computationally fast and accurate are not yet available for electronic excitations having charge transfer character. In this work, we pres…