Related papers: Configuration Interaction Singles with Spin-Orbit …
In computational chemistry of molecular materials, strong static correlation effects appear when electronic states, often involving the ground state, become quasi-degenerate, as occurs, for example, in bond-breaking processes. Such…
Spin-orbit coupling (SOC) drives interesting and non-trivial phenomena in solid state physics, ranging from topological to magnetic to transport properties. Thorough study of such phenomena often require effective models where SOC term is…
We have studied numerically the evolution of an adiabatic quantum computer in the presence of a Markovian ohmic environment by considering Ising spin glass systems with up to 20 qubits independently coupled to this environment via two…
Nuclear Berry curvature effects emerge from electronic spin degeneracy and canlead to non-trivial spin-dependent (nonadiabatic) nuclear dynamics. However, such effects are completely neglected in all current mixed quantum-classical methods…
Configuration Interaction (CI) calculations on the ground state of the C atom are carried out using a small basis set of Slater orbitals [7s6p5d4f3g]. The configurations are selected according to their contribution to the total energy. One…
We use microwave induced adiabatic passages for selective spin flips within a string of optically trapped individual neutral Cs atoms. We position-dependently shift the atomic transition frequency with a magnetic field gradient. To flip the…
We propose to measure the importance of spin-orbit couplings (SOCs) in the nonadiabatic molecular quantum dynamics rigorously with quantum fidelity. To make the criterion practical, quantum fidelity is estimated efficiently with the…
Non-covalent interactions (NCIs) play a crucial role in biology, chemistry, material science, and everything in between. To improve pure quantum-chemical simulations of NCIs, we propose a methodology for constructing approximate correlation…
We analyze a scheme for preparation of magnetically ordered states of two-component bosonic atoms in optical lattices. We compute the dynamics during adiabatic and optimized time-dependent ramps to produce ground states of effective spin…
In the construction of diabatic vibronic Hamiltonians for quantum dynamics in the excited-state manifold of molecules, the coupling constants are often extracted solely from information on the excited-state energies. Here, a new protocol is…
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of various singlet-triplet (S-T) models by comparison with the…
Energy minimization of Ising spin-glasses has played a central role in statistical and solid-state physics, facilitating studies of phase transitions and magnetism. Recent proposals suggest using Ising spin-glasses for non-traditional…
We study the growth dynamics of ordered structures of strongly interacting polar molecules in optical lattices. Using dipole blockade of microwave excitations, we map the system onto an interacting spin-1/2 model possessing ground states…
Recently, the technique of counterdiabatic driving, which provides an effective strategy for accelerating adiabatic quantum evolution, has been widely applied in the preparation of many-body quantum states. In this work, we propose a…
Rydberg excited states of molecules pose a challenge for electronic structure calculations because of their highly diffuse electron distribution. Even large and elaborate atomic basis sets tend to underrepresent the long-range tail, overly…
A method is presented to transfer a system of two-level atoms from a spin coherent state to a maximally spin squeezed Dicke state, relevant for quantum metrology and quantum information processing. The initial state is the ground state of…
The neutral charge state plays an important role in quantum information and sensing applications based on nitrogen-vacancy centers. However, the orbital and spin dynamics remain unexplored. Here, we use resonant excitation of single centers…
Materials with strong spin-orbit coupling (SOC) have in recent years become a subject of intense research due to their potential applications in spintronics and quantum information technology. In particular, in systems which break inversion…
Solid state quantum computing proposals rely on adiabatic operations of the exchange gate among localized spins in nanostructures. We study corrections to the Heisenberg interaction between lateral semiconductor quantum dots in an external…
We present an adiabatic approach to the design of entangling quantum operations with two electron spins localized in separate InAs/GaAs quantum dots via the Coulomb interaction between optically-excited localized states. Slowly-varying…