相关论文: Strongly Contracted N-Electron Valence State Pertu…
A previously proposed non-canonical coupled-perturbed Kohn-Sham density functional theory (KS-DFT)/Hartree-Fock (HF) treatment for spin-orbit coupling is here generalized to infinite periodic systems. The scalar-relativistic periodic…
We study infinite limits of neural network quantum states ($\infty$-NNQS), which exhibit representation power through ensemble statistics, and also tractable gradient descent dynamics. Ensemble averages of Renyi entropies are expressed in…
Quantum-selected configuration interaction (QSCI) is a novel quantum-classical hybrid algorithm for quantum chemistry calculations. This method identifies electron configurations having large weights for the target state using quantum…
Based on the tensor network state representation, we develop a nonlinear dynamic theory coined as network contractor dynamics (NCD) to explore the thermodynamic properties of two-dimensional quantum lattice models. By invoking the rank-$1$…
Applications of quantum simulation algorithms to obtain electronic energies of molecules on noisy intermediate-scale quantum (NISQ) devices require careful consideration of resources describing the complex electron correlation effects. In…
The direct variational optimization of the two-electron reduced density matrix (2RDM) can provide a reference-independent description of the electronic structure of many-electron systems that naturally captures strong or nondynamic…
Variational quantum eigensolver (VQE) is a hybrid quantum-classical algorithm designed for noisy intermediate-scale quantum (NISQ) computers. It is promising for quantum chemical calculations (QCC) because it can calculate the ground-state…
We propose a quantum-classical hybrid algorithm to simulate the non-equilibrium steady state of an open quantum many-body system, named the dissipative-system Variational Quantum Eigensolver (dVQE). To employ the variational optimization…
We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For B1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient pressure experiments. It produces electronic…
Low-energy electron impact excitations of N$_2$ molecules are studied using the fixed-bond R-matrix method based on state-averaged complete active space SCF orbitals. Thirteen target electronic states of N$_2$ are included in the model…
We study a hybrid quantum computing system using nitrogen-vacancy center ensemble (NVE) as quantum memory, current-biased Josephson junction (CBJJ) superconducting qubit fabricated in a transmission line resonator (TLR) as quantum computing…
We study the non-integrable Dicke model, and its integrable approximation, the Tavis-Cummings model, as functions of both the coupling constant and the excitation energy. Excited-state quantum phase transitions (ESQPT) are found analyzing…
This thesis actively focuses on designing, analyzing, and experimentally implementing various QST and QPT protocols using an NMR ensemble quantum processor and superconducting qubit-based IBM cloud quantum processor. Part of the thesis also…
The computational investigation of photochemical processes often entails the calculation of excited state geometries, energies, and energy gradients. The nuclear-electronic orbital (NEO) approach treats specified nuclei, typically protons,…
We propose the utilization of the IBM Quantum Experience quantum computing system to simulate different scenarios involving common hybrid quantum system components, the Nitrogen Vacancy Centre (NV centre) and the Flux Qubit. We perform a…
Quantum many-body problems are some of the most challenging problems in science and are central to demystifying some exotic quantum phenomena, e.g., high-temperature superconductors. The combination of neural networks (NN) for representing…
We revisit a low-energy theorem (LET) of NSVZ type in SU($N$) QCD with $N_f$ massless quarks derived in [1] by implementing it in dimensional regularization. The LET relates $n$-point correlators in the lhs to $n+1$-point correlators with…
Neural-Network Quantum State (NQS) has attracted significant interests as a powerful wave-function ansatz to model quantum phenomena. In particular, a variant of NQS based on the restricted Boltzmann machine (RBM) has been adapted to model…
The existence of quantum correlation (as revealed by quantum discord), other than entanglement and its role in quantum-information processing (QIP), is a current subject for discussion. In particular, it has been suggested that this…
Scientific computing has long relied on double precision (64-bit floating point) arithmetic to guarantee accuracy in simulations of real-world phenomena. However, the growing availability of hardware accelerators such as Graphics Processing…