A5084542494- Quantum Computing Algorithms and Architecture
- Fullerene Chemistry and Applications
- Synthesis and Properties of Aromatic Compounds
- Molecular Junctions and Nanostructures
- Quantum Information and Cryptography
- Advanced Chemical Physics Studies
- Advanced Physical and Chemical Molecular Interactions
- Surface Chemistry and Catalysis
- Quantum and electron transport phenomena
- Graphene research and applications
- Carbon Nanotubes in Composites
- Neural Networks and Reservoir Computing
- X-ray Diffraction in Crystallography
- Quantum Mechanics and Applications
- Quantum many-body systems
- Spectroscopy and Quantum Chemical Studies
- Crystallization and Solubility Studies
University of Zurich
2021-2024
IBM Research - Zurich
2021-2023
Synthetic carbon allotropes such as graphene1, nanotubes2 and fullerenes3 have revolutionized materials science led to new technologies. Many hypothetical been discussed4, but few studied experimentally. Recently, unconventional synthetic strategies dynamic covalent chemistry5 on-surface synthesis6 used create forms of carbon, including γ-graphyne7, fullerene polymers8, biphenylene networks9 cyclocarbons10,11. Cyclo[N]carbons are molecular rings consisting N atoms12,13; the three that...
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to hardware limitations of available noisy near-term devices, their application is currently limited only small chemical systems. One way extending range applicability can be achieved within embedding approach. Herein, we employ projection-based method combining...
Decoherence of quantum hardware is currently limiting its practical applications. At the same time, classical algorithms for simulating circuits have progressed substantially. Here, we demonstrate a hybrid framework that integrates simulations with to improve computation an observable's expectation value by reducing circuit depth. In this framework, partitioned into two subcircuits: one describes backpropagated Heisenberg evolution observable, executed on computer, while other Schr\"odinger...
Aromaticity is typically regarded as an intrinsic property of a molecule, correlated with electron delocalization, stability, and other properties. Small variations in the molecular geometry usually result small changes aromaticity, line Hammond's postulate. For example, introducing bond-length alternation benzene square cyclobutadiene by modulating along Kekulé vibration gradually decreases magnitude their ring currents, making them less aromatic antiaromatic, respectively. A sign change...
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation the fragment environment degrees freedom. demonstrate its potential by presenting specific implementation range-separated DFT coupled to quantum circuit ansatz, whereby variational eigensolver equation-of-motion algorithm are used obtain low-lying spectrum embedded Hamiltonian. The application this scheme study localized electronic states...
In the near future, material and drug design may be aided by quantum computer assisted simulations. These have potential to target chemical systems intractable most powerful classical computers. However, resources offered contemporary computers are still limited, restricting simulations very simple molecules. order rapidly scale up more interesting molecular systems, we propose embedding of electronic structure calculation into a classically computed environment obtained at Hartree–Fock (HF)...
Aromaticity is typically regarded as an in-trinsic property of a molecule. It often correlated with electron delocalization, stability, and other properties. Small variations in the molecular geometry usually result small changes aromaticity, line Hammond’s postu-late: for example, introducing bond-length alternation benzene square cyclobutadiene gradually decreases magnitude their ring currents, making them less aromatic antiaromatic, respectively. A sign change current, corresponding to...
We developed a general framework for hybrid quantum-classical computing of molecular and periodic embedding approaches based on an orbital space separation the fragment environment degrees freedom. demonstrate its potential by presenting specific implementation range-separated DFT coupled to quantum circuit ansatz, whereby variational eigensolver equation-of-motion algorithm are used obtain low-lying spectrum embedded Hamiltonian. Application this scheme study localized electronic states in...
Exploiting inherent symmetries is a common and effective approach to speed up the simulation of quantum systems. However, efficiently accounting for non-Abelian symmetries, such as $SU(2)$ total-spin symmetry, remains major challenge. In fact, expressing eigenstates in terms computational basis can require an exponentially large number coefficients. this work, we introduce novel formalism designing algorithms directly eigenbasis operator. Our strategy relies on symmetric group conjunction...
The synthetic carbon allotropes graphene, nanotubes and fullerenes have revolutionised materials science led to new technologies. Recently, unconventional strategies such as dynamic covalent chemistry on-surface synthesis been used create forms of carbon, including γ-graphyne, fullerene polymers, biphenylene networks, well cyclo[10]carbon, cyclo[14]carbon cyclo[18]carbon. Here, by using tip-induced chemistry, we report the characterisation an anti-aromatic allotrope, cyclo[16]carbon. In...
Aromaticity, most commonly defined as the ability to sustain a diatropic ring current, is typically regarded an in-trinsic property of molecule. It often correlated with electron delocalization, stability, and other properties. Small variations in molecular geometry usually result small changes aromaticity, line Hammond’s postu-late: for example, introducing bond-length alternation benzene square cyclobutadiene gradually decreases magnitude their currents, making them less aromatic...
Quantum computing has emerged as a promising platform for simulating strongly correlated systems in chemistry, which the standard quantum chemistry methods are either qualitatively inaccurate or too expensive. However, due to hardware limitations of available noisy near-term devices, their application is currently limited only small chemical systems. One way extending range applicability can be achieved within embedding approach. Herein, we employ projection-based method combining...
Cyclocarbons are rings of carbon atoms, often formed as gas-phase clusters. The only cyclocarbons yet to be well characterized C10 and C18, which doubly aromatic with 4n+2 atoms (where n is an integer), resulting in enhanced thermodynamic stability. 4n have been predicted less stable anti-aromatic. Here we report the first structural characterization such a cyclocarbon, C16, generated from C16(CO)4Br2 on NaCl surface. Atomic force microscopy (AFM) scanning tunneling (STM) provide insight...