相关论文: Improving excited state potential energy surfaces …
Precise control over rotational angular momentum is at the heart of recent advances in quantum chemistry, quantum simulation, and quantum computation with ultracold bialkali molecules. Each rotational state comprises a rich manifold of…
It is a general challenge to design highly active or selective earth-abundant metals for catalytic hydrogenation. Here, we demonstrated an effective computational approach based on inverse molecular design theory to deterministically search…
Based on the idea that four excited electrons arrange themselves around the nucleus in the corners of a pyramid in order to minimize their mutual repulsion, we present an analytical model of quadruply excited states. The model shows…
Vibrational energies and wave functions of the triplet state of the H3+ ion have been determined. In the calculations, the ground and first excited triplet electronic states are included as well as the non-Born-Oppenheimer coupling between…
Excited state normal modes analysis is systematically applied to investigate and compare relaxation and internal conversion dynamics of a free-base porphyrin with a novel functional porphyrin derivative. We discuss strenghts and limitation…
By going beyond Hubbard Hamiltonian we reflected correlation effects accurately in the wavefunctions of H2. Using ab initio e-e interaction parameters resulted maximally entangled ground and third excited states. We assigned this maximally…
Experimentally engineering high-dimensional quantum states is a crucial task for several quantum information protocols. However, a high degree of precision in the characterization of experimental noisy apparatus is required to apply…
The character of an electronically excited state is one of the most important descriptors employed to discuss the photophysics and photochemistry of transition metal complexes. In transition metal complexes, the interaction between the…
Artificial neural networks have been recently introduced as a general ansatz to compactly represent many- body wave functions. In conjunction with Variational Monte Carlo, this ansatz has been applied to find Hamil- tonian ground states and…
Recently, it has been shown that the ground-state energy of a quantum many-body system can be written in terms of cumulants. In this paper we show that the energies of excited states can be expressed similarly. These representations are…
The Hubbard model is a challenging quantum many-body problem and serves as a benchmark for quantum computing research. Accurate computation of its ground and excited state energies is essential for understanding correlated electron systems.…
We introduce the idea of using adiabatic rotation to generate superpositions of a large class of quantum states. For quantum computing this is an interesting alternative to the well-studied "straight line" adiabatic evolution. In ways that…
Analytical formulas for the excitation energies as well as for the electric quadrupole reduced transition probabilities in the ground, beta and gamma bands were derived within the coherent state model for the near vibrational and well…
We present a combination of the recently developed double incremental expansion of potential energy surfaces with the well-established adaptive density-guided approach to grid construction. This unique methodology is based on the use of an…
While there have been many developments in computational probes of both strongly-correlated molecular systems and machine-learning accelerated molecular dynamics, there remains a significant gap in capabilities in simulating accurate…
We calculate the electronic relaxation of a single electron in a quantum dot with two electronic orbital states, and with the electronic coupling to the longitudinal optical modes of the lattice vibrations included in the multiple…
The variational quantum eigensolver (VQE) algorithm, designed to calculate the energy of molecular ground states on near-term quantum computers, requires specification of symmetries that describe the system, e.g. spin state and number of…
A wide variety of dissipative state preparation schemes suffer from a basic time-entanglement tradeoff: the more entangled the steady state, the slower the relaxation to the steady state. Here, we show how a minimal kind of adaptive…
The excited electronic states involved in the optical cycle preparation of a pure spin state of the negatively charged NV-defect in diamond are calculated using the HSE06 hybrid density functional and variational optimization of the…
Quantum Monte Carlo (QMC) methods have proven to be highly accurate for computing excited states, but the choice of optimization strategies for multiple states remains an active topic of investigation. In this work, we revisit the…