Improving quantum algorithms for quantum chemistry

Improving 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...

Quantum 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...

1 Algorithms for Quantum Systems — Quantum Algorithms

Since the presentation of polynomial time quantum algorithms for discrete log and factoring [Sho94] it is generally accepted that quantum computers may—at least for some problems— outperform classical ones. But the field of quantum information processing does not only have implications for computational problems. Using quantum mechanical systems for information processing naturally leads to the...

New algorithms for iterative matrix-free eigensolvers in quantum chemistry

New algorithms for iterative diagonalization procedures that solve for a small set of eigen-states of a large matrix are described. The performance of the algorithms is illustrated by calculations of low and high-lying ionized and electronically excited states using equation-of-motion coupled-cluster methods with single and double substitutions (EOM-IP-CCSD and EOM-EE-CCSD). We present two algo...

Subsystem Quantum Chemistry for Nanostructures