A5022620650- Spectroscopy and Quantum Chemical Studies
- Advanced Chemical Physics Studies
- Quantum, superfluid, helium dynamics
- Quantum Dots Synthesis And Properties
- Machine Learning in Materials Science
- Electron and X-Ray Spectroscopy Techniques
- Advanced NMR Techniques and Applications
- Laser-Matter Interactions and Applications
- Atomic and Subatomic Physics Research
- Advanced Thermodynamics and Statistical Mechanics
University of Twente
2020-2022
Computational Physics (United States)
2018-2022
Chan Heart Rhythm Institute
2022
École Polytechnique Fédérale de Lausanne
2018
We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by interest robust accurate estimate electronic excited states. For two prototypical, challenging molecules, we readily reach accuracy best available reference excitation energies using minimization a state-specific or state-average fashion for states equal symmetry, respectively. On other hand, where suitable functionals is expected to target specific...
We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage recent developments to systematically improve on previous results. In particular, we employ a protocol for construction compact accurate multideterminant Jastrow-Slater wave functions multiple states, which have recently validated excited-state properties several small prototypical molecules. Here, obtain excitation energies in excellent agreement with high-level coupled cluster all...
One of the many peculiar properties water is pronounced deviation proton momentum distribution from Maxwell–Boltzmann behavior. This classical limit a manifestation quantum mechanical nature protons. Its extent, which can be probed directly by deep inelastic neutron scattering experiments, gives important insight on potential mean force felt H atoms. The determination full particle momenta, however, real tour de for both experiments and theory, has led to unresolved discrepancies between...
One of the many peculiar properties water is pronounced deviation proton momentum distribution from Maxwell-Boltzmann behaviour. This classical limit a manifestation quantum mechanical nature protons. Its extent, which can be probed directly by Deep Inelastic Neutron Scattering (DINS) experiments, gives important insight on potential mean force felt H atoms. The determination full particle momenta, however, real tour de for both experiments and theory, has led to unresolved discrepancies...
We revisit here the lowest vertical excitations of cyanine dyes using quantum Monte Carlo and leverage on recent developments to systematically improve previous results. In particular, we employ a protocol for construction compact accurate multi-determinant Jastrow-Slater wave functions multiple states, which have recently validated excited-state properties several small prototypical molecules. Here, obtain excitation energies in excellent agreement with high-level coupled cluster all...