Area of research
Atomic and Molecular Physics, and Optics · Electrical and Electronic Engineering
Research interest
Research focused on Conical intersection and Wave function, with related work in Excited state, Chromophore, Density matrix renormalization group. Notable publications include 'The D alton quantum chemistry program system', 'OpenMolcas: From Source Code to Insight', and 'Shape of Multireference, Equation-of-Motion Coupled-Cluster, and Density Functional Theory Potential Energy Surfaces at a Conical Intersection'.
Genuine multipartite entanglement from many-electron systems
Quantum Information Driven Ansatz (QIDA): Shallow-Depth Empirical Quantum Circuits from Quantum Chemistry
Quantum information reveals that orbital-wise correlation is essentially classical in natural orbitals
Entanglement and Mutual Information in Molecules: Comparing Localized and Delocalized Orbitals
Unravelling the luminescence spectrum of garnet grossular var. tsavorite: The role of chromium (III), manganese (II) and misattribution of vanadium (II)
Role of manganese, chromium and vanadium in the photoluminescence emission spectrum of grossular var. tsavorite from Tanzania.
Unravelling the Luminescence Spectrum of Garnet Grossular VAR. Tsavorite: The Role of Chromium (Iii), Manganese (Ii) and Misattribution of Vanadium (Ii)
The lowest singlet states of hexatriene revisited
Mineralogical characterization of fluorescent grossular garnet var. tsavorite from Merelani Hills, Tanzania
Mapping of Hückel zigzag carbon nanotubes onto independent polyene chains: Application to periodic nanotubes
Orthogonal Valence Bond as a Bridge Between the Valence Bond and Molecular Orbital Representations of the Wave Function
Unique one-body position operator for periodic systems
Mineralogical characterization of fluorescent grossular garnet var. tsavorite from Merelani Hills, Tanzania
The localization spread and polarizability of rings and periodic chains
A unique one-body position operator for periodic systems
OpenMolcas: From Source Code to Insight
A perturbation‐based super‐CI approach for the orbital optimization of a CASSCF wave function
The Intriguing Case of the One‐Photon and Two‐Photon Absorption of a Prototypical Symmetric Squaraine: Comparison of TDDFT and Wave‐Function Methods
Electron correlation effects in the photoionization of CO and isoelectronic diatomic molecules
Multireference Perturbation Theory with Cholesky Decomposition for the Density Matrix Renormalization Group
Strongly localized approaches for delocalized systems. I. Ground state of linear polyenes
Computation of the Isotropic Hyperfine Coupling Constant: Efficiency and Insights from a New Approach Based on Wave Function Theory
Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects
Photoionization of furan from the ground and excited electronic states
Highly efficient perturbative + variational strategy based on orthogonal valence bond theory for the evaluation of magnetic coupling constants. Application to the trinuclear Cu(<scp>ii</scp>) site of multicopper oxidases
Optical absorption spectrum of the N3 solar cell sensitizer by second-order multireference perturbation theory
Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal
The Spin-Partitioned Total-Position Spread Tensor: An Application To Diatomic Molecules
The “Fermi hole” and the correlation introduced by the symmetrization or the anti-symmetrization of the wave function
Metal–Metal Interactions in Trinuclear Copper(II) Complexes [Cu<sub>3</sub>(RCOO)<sub>4</sub>(H<sub>2</sub>TEA)<sub>2</sub>] and Binuclear [Cu<sub>2</sub>(RCOO)<sub>2</sub>(H<sub>2</sub>TEA)<sub>2</sub>]. Syntheses and Combined Structural, Magnetic, High-Field Electron Paramagnetic Resonance, and Theoretical Studies