Quantum computing for molecular biology
Molecular biology and biochemistry interpret microscopic processes in the living world in
terms of molecular structures and their interactions, which are quantum mechanical by their …
terms of molecular structures and their interactions, which are quantum mechanical by their …
Quantum-centric supercomputing for materials science: A perspective on challenges and future directions
Computational models are an essential tool for the design, characterization, and discovery
of novel materials. Computationally hard tasks in materials science stretch the limits of …
of novel materials. Computationally hard tasks in materials science stretch the limits of …
Enhancing initial state overlap through orbital optimization for faster molecular electronic ground-state energy estimation
The phase estimation algorithm is crucial for computing the ground-state energy of a
molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the …
molecular electronic Hamiltonian on a quantum computer. Its efficiency depends on the …
Modeling Heterogeneous Catalysis Using Quantum Computers: An Academic and Industry Perspective
Heterogeneous catalysis plays a critical role in many industrial processes, including the
production of fuels, chemicals, and pharmaceuticals, and research to improve current …
production of fuels, chemicals, and pharmaceuticals, and research to improve current …
Optical properties of neutral F centers in bulk MgO with density matrix embedding
The optical spectra of neutral oxygen vacancies (F0 centers) in the bulk MgO lattice are
investigated using density matrix embedding theory. The impurity Hamiltonian is solved with …
investigated using density matrix embedding theory. The impurity Hamiltonian is solved with …
Excited state properties of point defects in semiconductors and insulators investigated with time-dependent density functional theory
We present a formulation of spin-conserving and spin-flip hybrid time-dependent density
functional theory (TDDFT), including the calculation of analytical forces, which allows for …
functional theory (TDDFT), including the calculation of analytical forces, which allows for …
Quantum computing for fluids: Where do we stand?
Quantum computing for fluids: Where do we stand? - IOPscience This site uses cookies. By
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A general framework for active space embedding methods with applications in quantum computing
We developed a general framework for hybrid quantum-classical computing of molecular
and periodic embedding approaches based on an orbital space separation of the fragment …
and periodic embedding approaches based on an orbital space separation of the fragment …
Multiscale quantum algorithms for quantum chemistry
Exploring the potential applications of quantum computers in material design and drug
discovery is attracting more and more attention after quantum advantage has been …
discovery is attracting more and more attention after quantum advantage has been …
Quantum simulations of fermionic hamiltonians with efficient encoding and ansatz schemes
We propose a computational protocol for quantum simulations of fermionic Hamiltonians on
a quantum computer, enabling calculations on spin defect systems which were previously …
a quantum computer, enabling calculations on spin defect systems which were previously …