相关论文: $\Delta$SCF in \texttt{VASP} for excited-state def…
We introduce a novel methodology for simulating the excited-state dynamics of extensive molecular aggregates in the framework of the long-range corrected time-dependent density-functional tight-binding fragment molecular orbital method…
An efficient simulation framework is proposed to model collective emission in disordered ensembles of quantum emitters. Using a cumulant expansion approach, the computational complexity scales polynomially as opposed to exponentially with…
We present an extension of the shadow extended Lagrangian Born-Oppenheimer molecular dynamics (XL-BOMD) method to excited state molecular dynamics (ESMD) in the context of \DeltaSCF Kohn-Sham density functional theory, with demonstrations…
Silicon quantum computing has the potential to revolutionize technology with capabilities to solve real-life problems that are computationally complex or even intractable for modern computers [1] by offering sufficient high quality qubits…
Entanglement is one of the most fascinating features arising from quantum-mechanics and of great importance for quantum information science. Of particular interest are so-called hybrid-entangled states which have the intriguing property…
The similarity transformed equation of motion coupled cluster (STEOM-CC) method is benchmarked against CC3 and EOM-CCSDT-3 for a large test set of valence excited states of organic molecules studied by Schreiber et al. [M. Schreiber, M.R.…
Ab initio description of point defects in semiconductors, characterized by in-gap states of significant multideterminant character, presents a longstanding theoretical challenge for density functional theory (DFT) methods. In this study, we…
Understanding strongly correlated systems is essential for advancing quantum chemistry and materials science, yet conventional methods like Density Functional Theory (DFT) often fail to capture their complex electronic behavior. To address…
Utilizing quantum computer to investigate quantum chemistry is an important research field nowadays. In addition to the ground-state problems that have been widely studied, the determination of excited-states plays a crucial role in the…
The decoherence of point defect qubits is often governed by the electron spin-nuclear spin hyperfine interaction that can be parameterized by using ab inito calculations in principle. So far most of the theoretical works have focused on the…
Determining quantum excited states is crucial across physics and chemistry but presents significant challenges for variational methods, primarily due to the need to enforce orthogonality to lower-energy states, often requiring…
Solid state spins in diamond, in particular negatively charged nitrogen-vacancy centers (NV), are leading contenders in the field of quantum sensing. While addressing of single NVs offers nanoscale spatial resolution, many implementations…
We propose a general approach for the implementation of the hybrid entangled states consisting of continuous variable (CV) and discrete variable (DV) states. Peculiarities of DV-CV interaction mechanism on the beam splitter with arbitrary…
Discontinuity capturing (DC) operators are commonly employed to numerically solve problems involving sharp gradients in the solution. Despite their success, the application of DC operators to the direct van der Waals simulation (DVS)…
In this work, we extend the x-ray constrained wavefunction fitting approach, a key method in quantum crystallography for charge density reconstruction, to incorporate experimental observables beyond x-ray diffraction. Unlike traditional…
Simulations using the Smoothed Particle Hydrodynamics (SPH) technique typically include numerical viscosity to model shocks and maintain particle order on the kernel scale. This numerical viscosity is composed of linear and quadratic terms,…
Numerical simulation of continuous variable quantum state preparation is a necessary tool for optimization of existing quantum information processing protocols. A powerful instrument for such simulation is the numerical computation in the…
A novel hybrid spectral difference/embedded finite volume method is introduced in order to apply a discontinuous high-order method for large scale engineering applications involving discontinuities in the flows with complex geometries. In…
Highly excited vibrational states of an isolated molecule encode the vibrational energy flow pathways in the molecule. Recent studies have had spectacular success in understanding the nature of the excited states mainly due to the extensive…
Variational optimization of orbitals in time-independent density functional calculations of excited electronic states presents a significant challenge, as excited states typically correspond to saddle points on the electronic energy…