Related papers: An adaptive variational algorithm for exact molecu…
Determining the vibrational structure of a molecule is central to fundamental applications in several areas, from atmospheric science to catalysis, fuel combustion modeling, biochemical imaging, and astrochemistry. However, when significant…
We present a quantum variational algorithm based on a novel circuit that generates all permutations that can be spanned by one- and two-qubits permutation gates. The construction of the circuits follows from group-theoretical results, most…
Quantum computers promise to efficiently solve important problems that are intractable on a conventional computer. For quantum systems, where the dimension of the problem space grows exponentially, finding the eigenvalues of certain…
While quantum computing algorithms have been widely applied for electronic structure calculations, applications to molecular dynamics remain scarce. Complex and varied landscapes of molecular potential energy surfaces give rise to…
Simulating response properties of molecules is crucial for interpreting experimental spectroscopies and accelerating materials design. However, it remains a long-standing computational challenge for electronic structure methods on classical…
Quantum computing is one of the most promising technologies of the near future, and the simulation of quantum many-body systems is a natural application. In this work, we present classical simulations of the ground states of light atomic…
Current gate-based quantum computers have the potential to provide a computational advantage if algorithms use quantum hardware efficiently. To make combinatorial optimization more efficient, we introduce the Filtering Variational Quantum…
The variational quantum eigensolver (or VQE) uses the variational principle to compute the ground state energy of a Hamiltonian, a problem that is central to quantum chemistry and condensed matter physics. Conventional computing methods are…
Quantum algorithms require accurate representations of electronic states on a quantum device, yet the approximation of electronic wave functions for strongly correlated systems remains a profound theoretical challenge, with existing methods…
We introduce a variational algorithm based on the quantum alternating operator ansatz (QAOA) for the approximate solution of computationally hard counting problems. Our algorithm, dubbed VQCount, is based on the equivalence between random…
An accurate description of strong correlation is quintessential for the exploration of emerging chemical phenomena. While near-term variational quantum algorithms provide a theoretically scalable framework for quantum chemical problems, the…
The variational quantum eigensolver is one of the most promising approaches for performing chemistry simulations using noisy intermediate-scale quantum (NISQ) processors. The efficiency of this algorithm depends crucially on the ability to…
The exact evaluation of the molecular ground state in quantum chemistry requires an exponentially increasing computational cost. Quantum computation is a promising way to overcome the exponential problem using polynomial-time quantum…
Adaptive construction of ansatz circuits offers a promising route towards applicable variational quantum eigensolvers on near-term quantum hardware. Those algorithms aim to build up optimal circuits for a certain problem and ansatz circuits…
Quantum heuristics have shown promise in solving various optimization problems, including lattice protein folding. Equally relevant is the inverse problem, protein design, where one seeks sequences that fold to a given target structure. The…
Fault-tolerant quantum computations require alternating quantum and classical computations, where the classical computations prove vital in detecting and correcting errors in the quantum computation. Recently, interest in using these…
Parameterized quantum circuits are a promising technology for achieving a quantum advantage. An important application is the variational simulation of time evolution of quantum systems. To make the most of quantum hardware, variational…
Classical simulation of real-space quantum dynamics is challenging due to the exponential scaling of computational cost with system dimensions. Quantum computer offers the potential to simulate quantum dynamics with polynomial complexity;…
Ultrafast chemical reactions are difficult to simulate because they involve entangled, many-body wavefunctions whose computational complexity grows rapidly with molecular size. In photochemistry, the breakdown of the Born-Oppenheimer…
Algorithms based on non-unitary evolution have attracted much interest for ground state preparation on quantum computers. One recently proposed method makes use of ancilla qubits and controlled unitary operators to implement weak…