化学物理
Exploring large chemical reaction networks with automated exploration approaches and accurate quantum chemical methods can require prohibitively large computational resources. Here, we present an automated exploration approach that focuses…
Autonomous reaction network exploration algorithms offer a systematic approach to explore mechanisms of complex chemical processes. However, the resulting reaction networks are so vast that an exploration of all potentially accessible…
Properties of erfonium, a Hooke atom with the Coulomb interaction potential $1/r$ replaced by a non-singular $\text{erf}(\mu r)/r$ potential are investigated. The structure of the Hooke atom potential and properties of its energy spectrum,…
We present the working equations for a reduced-scaling method of evaluating the perturbative triples (T) energy in coupled-cluster theory, through the tensor hypercontraction (THC) of the triples amplitudes ($t_{ijk}^{abc}$). Through our…
We introduce a novel machine learning strategy, kernel addition Gaussian process regression (KA-GPR), in molecular-orbital-based machine learning (MOB-ML) to learn the total correlation energies of general electronic structure theories for…
Switching between different levels of resolution is essential for multiscale modeling, but restoring details at higher resolution remains challenging. In our previous study we have introduced deepBackmap: a deep neural-network-based…
A new method for predicting core level binding energies (CLBEs) is developed by both localizing the core-level states and describing the screening effect. CLBEs contain important information about the electronic structure, elemental…
Fluctuations-driven complex oscillations are experimentally observed in cellular systems such as hepatocytes, cardiac cells, neuronal cells, etc. These systems are generally operating in regimes far from thermodynamic equilibrium. To study…
Intramolecular energy transport is generally responsible for chemical energy balance in molecular systems. The transport is fast and efficient if energy is transferred by optical phonons in periodic oligomers, but its efficiently is limited…
Precision physics aims to use atoms and molecules to test and develop the fundamental theory of matter, possibly beyond the Standard Model. Most of the atomic and molecular phenomena are described by the QED (quantum electrodynamics) sector…
We present the first single-reference calculations of the atomic axial tensors (AATs) using wave-function-based methods including dynamic electron correlation effects using second-order M{\o}ller-Plesset perturbation theory (MP2) and…
Device architectures and dimensions are now at an unimaginable level not thought possible even 10 years ago. The continued downscaling, following the so-called Moore's law, has motivated the development and use of extreme ultraviolet (EUV)…
Markov processes serve as foundational models in many scientific disciplines, such as molecular dynamics, and their simulation forms a common basis for analysis. While simulations produce useful trajectories, obtaining macroscopic…
Drachmann's regularization approach is implemented for floating explicitly correlated Gaussians (fECGs) and molecular systems. Earlier applications of drachmannized relativistic corrections for molecular systems were hindered due to the…
Benchmark-quality rovibrational data are reported for the methane dimer from variational nuclear motion computations using an ab initio intermolecular potential energy surface reported by [M. P. Metz et al., Phys. Chem. Chem. Phys., 2019,…
This work is a collection of initial calculations and formal considerations within the Salpeter-Sucher exact equal-time relativistic quantum electrodynamics framework. The calculations are carried out as preparation for the computation of…
The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…
This paper formulates the cosmic-ray(CR)-driven electron-induced reaction (CRE) mechanism to provide a quantitative understanding of global ozone depletion. Based on a proposed electrostatic bonding mechanism for charged-induced adsorption…
We report a quantum mechanical method for calculating the momentum distributions of constituent atoms of polyatomic molecules in rotational-vibrational eigenstates. Application of the present theory to triatomic molecules in the…
This work merges two different types of many-electron ensembles, namely the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally-excited states, and the more recent $N$-centered ensembles of neutral and charged ground states. On…