منابع مشابه
Orbitals in Quantum Chemistry
Orbitals, on the one hand, are often considered as auxiliary quantities without physical meaning for various reasons. Slater determinants, e.g., Hartree-Fock or Kohn-Sham determinants, are invariant with respect to unitary transformations of the occupied orbitals. Within densityfunctional theory (DFT) orbitals frequently are considered as quantities that merely generate the electron density but...
متن کاملAdiabatic Quantum Simulation of Quantum Chemistry
We show how to apply the quantum adiabatic algorithm directly to the quantum computation of molecular properties. We describe a procedure to map electronic structure Hamiltonians to 2-body qubit Hamiltonians with a small set of physically realizable couplings. By combining the Bravyi-Kitaev construction to map fermions to qubits with perturbative gadgets to reduce the Hamiltonian to 2-body, we ...
متن کاملQuantum Information for Quantum Chemistry (11frg014)
The development and use of quantum computers for chemical applications has potentially revolutionary impact opportunities to change the way computing is done in future generations. The workshop brought together leading scientists from the fields of quantum information, quantum computing and quantum chemistry to exchange ideas and discuss ways to develop quantum algorithms and experimental reali...
متن کاملImproving quantum algorithms for quantum chemistry
We present several improvements to the standard Trotter-Suzuki based algorithms used in the simulation of quantum chemistry on a quantum computer. First, we modify how Jordan-Wigner transformations are implemented to reduce their cost from linear or logarithmic in the number of orbitals to a constant. Our modification does not require additional ancilla qubits. Then, we demonstrate how many ope...
متن کاملTowards quantum chemistry on a quantum computer.
Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the applicati...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 1982
ISSN: 0021-9584,1938-1328
DOI: 10.1021/ed059p260.2