366 citations · 1.6k across the 31 of their papers we have counts for
31 papers
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…
A hybrid quantum algorithm to detect conical intersections
Emiel Koridon, Joana Fraxanet, Alexandre Dauphin +3
Conical intersections are topologically protected crossings between the potential energy surfaces of a molecular Hamiltonian, known to play an important role in chemical processes…
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…
Analytical nonadiabatic couplings and gradients within the state-averaged orbital-optimized variational quantum eigensolver
Saad Yalouz, Emiel Koridon, Bruno Senjean +3
In this work, we introduce several technical and analytical extensions to our recent state-averaged orbital-optimized variational quantum eigensolver (SA-OO-VQE) algorithm (see Ref…
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…
Orbital transformations to reduce the 1-norm of the electronic structure Hamiltonian for quantum computing applications
Emiel Koridon, Saad Yalouz, Bruno Senjean +3
Reducing the complexity of quantum algorithms to treat quantum chemistry problems is essential to demonstrate an eventual quantum advantage of Noisy-Intermediate Scale Quantum (NIS…
A state-averaged orbital-optimized hybrid quantum-classical algorithm for a democratic description of ground and excited states
Saad Yalouz, Bruno Senjean, Jakob Günther +3
In the Noisy Intermediate-Scale Quantum (NISQ) era, solving the electronic structure problem from chemistry is considered as the "killer application" for near-term quantum devices.…
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…
Efficient implementation of the superposition of atomic potentials initial guess for electronic structure calculations in Gaussian basis sets
Susi Lehtola, Lucas Visscher, Eberhard Engel
The superposition of atomic potentials (SAP) approach has recently been shown to be a simple and efficient way to initialize electronic structure calculations [S. Lehtola, J. Chem.…
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…
Calculating energy derivatives for quantum chemistry on a quantum computer
T. E. O'Brien, B. Senjean, R. Sagastizabal +5
Modeling chemical reactions and complicated molecular systems has been proposed as the `killer application' of a future quantum computer. Accurate calculations of derivatives of mo…
High accuracy theoretical investigations of CaF, SrF, and BaF and implications for laser-cooling
Yongliang Hao, Lukaš F. Pašteka, Lucas Visscher +19
The NL-eEDM collaboration is building an experimental setup to search for the permanent electric dipole moment of the electron in a slow beam of cold barium fluoride molecules [Eur…
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…