948 citations
Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.
- University College LondonGB12 papers
- Max Planck SocietyDE8 papers
- Deutsches Elektronen-Synchrotron DESYDE4 papers
- Center for Free-Electron Laser ScienceDE3 papers
- Charles UniversityCZ3 papers
- Czech Academy of SciencesCZ3 papers
- Technical University of DenmarkDK3 papers
- Aarhus UniversityDK2 papers
- Centre National de la Recherche ScientifiqueFR2 papers
- Chinese Academy of SciencesCN2 papers
- Czech Academy of Sciences, Institute of Organic Chemistry and BiochemistryCZ2 papers
- ETH ZurichCH2 papers
35 papers
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster Theory
Kalman Szenes, Riya Kayal, Kantharuban Sivalingam +3
In this paper, an efficient implementation of the renormalized internally-contracted multreference coupled cluster with singles and doubles (RIC-MRCCSD) into the ORCA quantum chemi…
Orbital Optimization and Neural-Network-Assisted Configuration Interaction Calculations of Rydberg States
Gianluca Levi, Max Kroesbergen, Louis Thirion +5
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic ba…
Freeze-and-release direct optimization method for variational calculations of excited electronic states
Yorick L. A. Schmerwitz, Elli Selenius, Gianluca Levi
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically…
Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
Róbert Izsák, Aleksei V Ivanov, Nick S. Blunt +2
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We the…
A trust-region augmented Hessian implementation for state-specific and state-averaged CASSCF wave functions
Benjamin Helmich-Paris
In this work, we present a one-step second-order converger for state-specific (SS) and state-averaged (SA) complete active space self-consistent field (CASSCF) wave functions. Robu…
Quantum Computing in Pharma: A Multilayer Embedding Approach for Near Future Applications
Robert Izsak, Christoph Riplinger, Nick S. Blunt +6
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treati…
Robust magnetic anisotropy of a monolayer of hexacoordinate Fe( ii ) complexes assembled on Cu(111)
Massine Kelai, Benjamin Cahier, Mihail Atanasov +18
The tris pyrazolyl borate ligand imposes a rigid scaffold around Fe( ii ) ensuring a robust magnetic anisotropy when the molecules assembled as monolayers suffer from the dissymmet…
A trust-region augmented Hessian implementation for restricted and unrestricted Hartree-Fock and Kohn-Sham methods
Benjamin Helmich-Paris
We present a trust-region augmented Hessian implementation (TRAH-SCF) for restricted and unrestricted Hartree-Fock and Kohn-Sham methods. With TRAH-SCF convergence can always be ac…
Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms
Ashutosh Kumar, Frank Neese, Edward F. Valeev
We present a near-linear scaling formulation of the explicitly-correlated coupled-cluster singles and doubles with perturbative triples method (CCSD(T)) f…
Materials for hydrogen-based energy storage: Past, recent progress and future outlook
Volodymyr A. Yartys, Marcello Baricco, Jose Bellosta von Colbe +45
Magnesium hydride owns the largest share of publications on solid materials for hydrogen storage. The Magnesium group of international experts contributing to IEA Task 32 Hydrogen…
Simulating X-ray absorption spectra with CASSCF linear response methods
Benjamin Helmich-Paris
In this work, two approaches for simulating X-ray absorption (XA) spectra with the complete active space self-consistent field (CASSCF) linear response (LR) method are introduced.…
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…
Surface states in bulk single crystal of topological semimetal CoSnS towards water oxidation
Guowei Li, Qiunan Xu, Wujun Shi +16
The band inversion in topological phase matters bring exotic physical properties such as the emergence of a topologically protected surface states. They strongly influence the surf…
On the preparation and NMR spectroscopic characterization of potassium aluminium tetrahydride KAlH4
Bodo Zibrowius, Michael Felderhoff
Potassium aluminium tetrahydride KAlH4 of high phase purity (space group Pnma (62)) was synthesized via a mechanochemical route. The thus obtained material was studied by 27Al and…
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…
Structure-based Sampling and Self-correcting Machine Learning for Accurate Calculations of Potential Energy Surfaces and Vibrational Levels
Pavlo O. Dral, Alec Owens, Sergei N. Yurchenko +1
We present an efficient approach for generating highly accurate molecular potential energy surfaces (PESs) using self-correcting, kernel ridge regression (KRR) based machine learni…
A global \textit{ab initio} dipole moment surface for methyl chloride
Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev +2
A new dipole moment surface (DMS) for methyl chloride has been generated at the CCSD(T)/aug-cc-pVQZ(+d for Cl) level of theory. To represent the DMS, a symmetry-adapted analytic re…
Enhanced sensitivity to a possible variation of the proton-to-electron mass ratio in ammonia
Alec Owens, Sergei N. Yurchenko, Walter Thiel +1
Numerous accidental near-degeneracies exist between the and rotation-vibration energy levels of ammonia. Transitions between these two states possess significantly enh…
A global potential energy surface and dipole moment surface for silane
Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev +1
A new nine-dimensional potential energy surface (PES) and dipole moment surface (DMS) for silane have been generated using high-level \textit{ab initio} theory. The PES, CBS-F12$^{…
Accurate prediction of HO and DO sensitivity coefficients to probe a variable proton-to-electron mass ratio
Alec Owens, Sergei N. Yurchenko, Oleg L. Polyansky +3
The mass sensitivity of the vibration-rotation-inversion transitions of HO, HO, and DO is investigated variationally using the nuclear…
Accurate \textit{ab initio} vibrational energies of methyl chloride
Alec Owens, Sergei N. Yurchenko, Andrey Yachmenev +2
Two new nine-dimensional potential energy surfaces (PESs) have been generated using high-level \textit{ab initio} theory for the two main isotopologues of methyl chloride, CH$_{3}{…
The rotation-vibration spectrum of methyl fluoride from first principles
Alec Owens, Andrey Yachmenev, Jochen Küpper +2
Accurate \textit{ab initio} calculations on the rotation-vibration spectrum of methyl fluoride (\ce{CH3F}) are reported. A new nine-dimensional potential energy surface (PES) and d…
ExoMol line lists - XXIX. The rotation-vibration spectrum of methyl chloride up to 1200 K
A. Owens, A. Yachmenev, W. Thiel +3
Comprehensive rotation-vibration line lists are presented for the two main isotopologues of methyl chloride, CHCl and CHCl. The line lists, OYT-…
ExoMol line lists -- XXII. The rotation-vibration spectrum of silane up to 1200 K
A. Owens, A. Yachmenev, W. Thiel +2
A variationally computed SiH rotation-vibration line list applicable for temperatures up to K is presented. The line list, called OY2T, considers transitions w…