Related papers: System-bath model for quantum chemistry
Natural orbitals, defined in electronic structure and quantum chemistry as the (molecular) orbitals diagonalizing the one-particle reduced density matrix of the ground state, have been conjectured for decades to be the perfect reference…
Quantum computing provides a novel avenue towards simulating dynamical phenomena, and, in particular, scattering processes relevant for exploring the structure of matter. However, preparing and evolving particle wave packets on a quantum…
We provide an analytic solution to the problem of system-bath dynamics under the effect of high-frequency driving that has applications in a large class of settings, such as driven-dissipative many-body systems. Our method relies on…
We develop a fourth-order Magnus expansion based quantum algorithm for the simulation of many-body problems involving two-level quantum systems with time-dependent Hamiltonians, $\mathcal{H}(t)$. A major hurdle in the utilization of the…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
Using quantum systems to efficiently solve quantum chemistry problems is one of the long-sought applications of near-future quantum technologies. In a recent work, ultra-cold fermionic atoms have been proposed for these purposes by showing…
The molecular Hubbard Hamiltonian (MHH) naturally arises for ultracold ground state polar alkali dimer molecules in optical lattices. We show that, unlike ultracold atoms, different molecules display different many-body phases due to…
Quantum dynamics of the radical pair mechanism is a major driving force in quantum biology, materials science, and spin chemistry. The rich quantum physical underpinnings of the mechanism are determined by a coherent oscillation (quantum…
We theoretically study the Hilbert space structure of two neighbouring P donor electrons in silicon-based quantum computer architectures. To use electron spins as qubits, a crucial condition is the isolation of the electron spins from their…
Quantum computation of the energy of molecules and materials is one of the most promising applications of fault-tolerant quantum computers. Practical applications require development of quantum algorithms with reduced resource requirements.…
The quantum dynamics of two-level systems under classical oscillator heat bath is mapped to the classical one of a charged particle under harmonic oscillator potential plus a magnetic field in a plane. The behavior of eigenstates and…
For the variational quantum eigensolver we propose to generate trial wavefunctions from a small amount of selected Pauli terms of the problem Hamiltonian. Two different approaches, one inspired by the quantum approximate optimization…
Quantum coherence and quantum correlations are studied in the strongly interacting system composed of two qubits and an oscillator with the presence of a parametric medium. To analytically solve the system, we employ the adiabatic…
We model quasi-two-dimensional two-electron Quantum Dots in a parabolic confinement potential with rovibrational and purely vibrational effective Hamiltonian operators. These are optimized by non-linear least-square fits to the exact energy…
Simulating many-body systems is one of the most promising applications of near-term quantum computers. An important open question is how to efficiently prepare the ground states of arbitrary fermionic Hamiltonians, especially those with…
We will construct a simple four qubits Hamiltonian of the Rs. molischianum purple bacteria light harvesting complex II (LH-II) ring which yields energy levels that carry the ring's oscillator strength. In an excitonic representation, these…
An approximate relativistic two-component Hamiltonian for use in molecular electronic structure calculations is derived in the form of a sum of fixed atom-centered kinetic and spin-orbit operators added to the non-relativistic Hamiltonian.…
We propose a quasi-particle description for the hierarchical equations of motion formalism for quantum dissipative dynamics systems. Not only it provides an alternative mathematical means to the existing formalism, the new protocol…
We study an open quantum system simulation on quantum hardware, which demonstrates robustness to hardware errors even with deep circuits containing up to two thousand entangling gates. We simulate two systems of electrons coupled to an…
Quantum-selected configuration interaction (QSCI) is an approach for quantum chemical calculations using current quantum computers. In conventional QSCI, Slater determinants used for the wave function expansion are sampled by iteratively…