相关论文: Combining Multilevel Hartree Fock and Multilevel C…
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…
Atomic nuclei are composite systems, and they may be dynamically excited during nuclear reactions. Such excitations are not only relevant to inelastic scattering but they also affect other reaction processes such as elastic scattering and…
By combining Hartree-Fock with a neural-network-supported quantum-cluster solver proposed recently in the context of solid-state lattice models, we formulate a scheme for selective neural-network configuration interaction (NNCI)…
A novel approach to rapidly converging high-level coupled-cluster (CC) energetics in an automated fashion is proposed. The key idea is an adaptive selection of the excitation manifolds defining higher-than-two-body components of the cluster…
Understanding mechanisms of quantum ordering in strongly correlated systems remains a central challenge in condensed matter physics, with implications for designing novel quantum materials. Here, we investigate kinetic antiferromagnetism on…
We investigate the entanglement for a model of a particle moving in the lattice (many-body system). The interaction between the particle and the lattice is modelled using Hooke's law. The Feynman path integral approach is applied to compute…
This paper reports an implementation of Hartree-Fock linear response with complex orbitals for computing electronic spectra of molecules in a strong external magnetic fields. The implementation is completely general, allowing for…
In this article, the interaction of an arbitrary number of quantum dots, behaving as artificial molecules, with different energy levels and multi-mode electromagnetic field is studied. We make the assumption that each quantum dot can be…
We consider a system of colloidal particles embedded in a paranematic -- an isotropic phase of a nematogenic medium above the temperature of the nematic-to-isotropic transition. In this state, the nematic order is induced by the boundary…
We present a complete analytical solution for a single four-level atom strongly coupled to a cavity field mode and driven by external coherent laser fields. The four-level atomic system consists of a three-level subsystem in an EIT…
Computer simulations are used to investigate the response of a charged colloid and its surrounding microion cloud to an external electric field. Both static fields (DC) and alternating fields (AC) are considered. A mesoscopic simulation…
Several methods in nonadiabatic molecular dynamics are based on Madelung's hydrodynamic description of nuclear motion, while the electronic component is treated as a finite-dimensional quantum system. In this context, the quantum potential…
Polaritonic chemistry offers the possibility of modifying molecular properties and even influencing chemical reactivity through strong coupling between vibrational transitions and confined light modes in optical cavities. Despite…
When a colloid is mixed with a depletant such as a non-adsorbing polymer, one observes attractive effective interactions between the colloidal particles. If these particles are anisotropic, analysis of these effective interactions is…
Experiments indicate that collective coupling of molecular ensembles to confined optical modes can modify excited-state dynamics and photochemical reactivity. To describe such cavity-induced effects at atomic resolution, semi-classical…
In order to explore the effects of high levels of electron correlation on the real-time coupled cluster formalism and algorithmic behavior, we introduce a time-dependent implementation of the CC3 singles, doubles and approximate triples…
Any architecture for practical quantum computing must be scalable. An attractive approach is to create multiple cores, computing regions of fixed size that are well-spaced but interlinked with communication channels. This exploded…
Recent studies on the solvation of atomistic and nanoscale solutes indicate that a strong coupling exists between the hydrophobic, dispersion, and electrostatic contributions to the solvation free energy, a facet not considered in current…
Computing excited states of many-body quantum Hamiltonians is a fundamental challenge in computational physics and chemistry, with state-of-the-art methods broadly classified into variational (critical point search) and linear response…
Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on the electron transfer between…