322 citations · 523 across the 7 of their papers we have counts for
7 papers
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…
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…
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…
Surface Hopping Dynamics Including Intersystem Crossing using the Algebraic Diagrammatic Construction Method
Sebastian Mai, Felix Plasser, Mathias Pabst +3
We report an implementation for employing the algebraic diagrammatic construction to second order [ADC(2)] ab initio electronic structure level of theory in nonadiabatic dynamics s…
Coupled cluster method with single and double excitations tailored by matrix product state wave functions
Libor Veis, Andrej Antalík, Jiří Brabec +3
In the last decade, the quantum chemical version of the density matrix renormalization group (DMRG) method has established itself as the method of choice for calculations of strong…
Low-energy spectrum of iron-sulfur clusters directly from many-particle quantum mechanics
Sandeep Sharma, Kantharuban Sivalingam, Frank Neese +1
FeS clusters are a universal biological motif. They carry out electron transfer, redox chemistry, and even oxygen sensing, in diverse processes including nitrogen fixation, respira…