化学物理
This study theoretically investigates the angular distribution of core-level photoemission time delay within a molecular frame. This phenomenon can be measured with the advancement of attosecond pulsed lasers and metrology. Our focus is on…
Understanding the ultrafast vibrational relaxation following photoexcitation of molecules in a condensed phase is essential to predict the outcome and improve the efficiency of photoinduced molecular processes. Here, the vibrational…
Over the last two decades magic angle spinning dynamic nuclear polarization (MAS DNP) has revolutionized NMR for materials characterization, tackling its main limitation of intrinsically low sensitivity. Progress in theoretical…
The recently synthesized M\"obius carbon nanobelts (CNBs) have gained attention owing to their unique $\pi$-conjugation topology, which results in distinctive electronic properties with both fundamental and practical implications. Although…
In the field of chemistry, where nuclear motion has traditionally been a focal point, we now explore the ultra-rapid electronic motion spanning attoseconds to femtoseconds, demonstrating that it is equally integral and relevant to the…
Positron binding in parabenzoquinone is studied using \textit{ab initio} many-body theory. The effects of electron-positron correlations including polarization, virtual positronium formation and positron-hole repulsion, as well as those of…
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)…
The long range potential of helium-helium interaction, which requires accurate 'ab initio' calculation, due to the small value of the potential depth, approximately 11 K (0.091 kJ/mol) at 2.96 angstrom, will be obtained in this study by an…
We introduce a shadow molecular dynamics (MD) approach based on the Atom-Condensed Kohn-Sham second-order (ACKS2) charge-potential equilibration model. In contrast to regular flexible charge models, the ACKS2 model includes both flexible…
The modern theory of rare events is grounded in near equilibrium ideas, however many systems of modern interest are sufficiently far from equilibrium that traditional approaches do not apply. Using the recently developed variational path…
We introduce the $\Sigma^{\text{BSE}}@L^{\text{BSE}}$ self-energy in the quasi-particle self-consistent $GW$ (qs$GW$) framework (qs$\Sigma^{\text{BSE}}@L^{\text{BSE}}$). Here, $L$ is the two-particle response function which we calculate by…
Several definitions of the crystal field have been used over time and their variety has lead to many misunderstandings, in both theoretical and experimental literature. Two categories of definitions can be mentioned, the first being the…
In this study, we analyze various Iterative Stockholder Analysis (ISA) methods for molecular density partitioning, focusing on the numerical performance of the recently proposed Linear approximation of Iterative Stockholder Analysis model…
The harmonic oscillations of a spring-ball model of benzene-like nanosystems with Hooke's law interactions between nearest, second, and third neighbors are explored. We show that in the cylindrical coordinates the dynamics of this cyclic…
Singlet fission and triplet-triplet annihilation (TTA) are spin-dependent phenomena critical to optoelectronics. The dynamics of spin populations during geminate triplet pair separation are crucial for controlling fission and TTA rates. We…
The double ionization potential (DIP) equation-of-motion (EOM) coupled-cluster (CC) method with a full treatment of 4-hole-2-particle (4$h$-2$p$) correlations and triply excited clusters, abbreviated as DIP-EOMCCSDT(4$h$-2$p$), and its…
In this work, we examine how the structure of system-bath interactions can determine commonly encountered temporal decoherence patterns, such as Gaussian and exponential decay, in molecular and other qubits coupled to a thermal bosonic…
Eyring theory provides a convenient approximation to the rate of a chemical reaction, as it uses only local information evaluated near extremal points of a given potential energy surface. However, in cases of pronounced anharmonicity and…
MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we…
While nuclear magnetic resonance (NMR) provides valuable insights into the local environment of many nuclei, the unambiguous interpretation of the signal in terms of microscopic dynamics is often difficult, particularly when the quadrupolar…