Multi-reference effects can be covered by density functional theory (DFT) either implicitly via the exchange-correlation functional or explicitly via the form of the Kohn-Sham wave function. With the help of the exchange hole it is shown that the sel...
For the ground-state properties of gas-phase nanomolecules with multi-reference character, thermally assisted occupation (TAO) density functional theory (DFT) has recently been found to outperform the widely used Kohn–Sham DFT when traditional exchan...
Multi-reference and density functional theory calculations are performed for the diatomic and ligated NpO3+ species. The main goal of this study is to provide insights into the stability of the experimentally synthesized N(CH2CH2NR)3NpO (R = SiiPr3)...
We present in this paper two new versions of Rayleigh-Schr¨odinger (RS) and the Brillouin-Wigner (BW) state-specific multi-reference perturbative theories (SSMRPT) which stem from our state-specific multi-reference coupled-cluster formalism (SS-MRCC)...
The total and differential cross-sections and final state distribution for mutual neutralization in collisions of Li+ with O− were calculated using an ab initio quantum mechanical approach based on potential energy curves and non-adiabatic coup...
The solvation effect is an important factor determining the properties of molecules in solution. The reference interaction site model (RISM) is a powerful method to treat the solvation effect with pair-correlation functions, such as a radial distribu...
In this paper, we present a formulation of highly correlated Fock-space multi-reference coupled-cluster (FSMRCC) methods, including approximate triples on top of the FSMRCC with singles and doubles, which correct the electron affinities by at least a...
Tropospheric delay information is particularly important for network RTK (Network Real-time Kinematic) positioning. Conventionally, tropospheric delay information at a virtual reference station (VRS) is obtained using the linear interpolation method...
Catalysts with anionic metal centers have recently been proposed to enhance the performance of various chemical processes. Here, we focus on the reactivity of
We used next-generation QTAIM (NG-QTAIM) to explain the cis-effect for two families of molecules: C2X2 (X = H, F, Cl) and N2X2 (X = H, F, Cl). We explained why the cis-effect is the exception rather than the rule. This was undertaken by tracking the...
Distributed electric propulsion (DEP) with four propellers distributed along the rear edge of the wing (pusher DEP configuration) promote aerodynamic interactions to a higher level. To study the aerodynamic performance of DEP with the rear wing throu...
The downwash airflow field of UAVs is insufficient under the dual influence of greenhouse structure and crop occlusion, and the distribution characteristics of the flight flow field of UAVs in greenhouses are unclear. In order to promote the applicat...
Under tropospheric conditions, 2-butenedial is photochemically removed to produce secondary organic aerosol. Upon solar irradiation in the lower troposphere, the main photochemical products are ketene-enol (a key intermediate product), furanones, and...
Thermally assisted occupation density functional theory (TAO-DFT) has been an efficient electronic structure method for studying the ground-state properties of large electronic systems with multi-reference character over the past few years. To explor...
1,4,7,10-Tetraazacyclododecane-N,N′,N″,N‴-tetraacetic acid (H4DOTA) is a prominent chelating ligand with potential applications in various fields, from radiotherapy to the separation of fission products. The present study explores t...
Reducing the energy consumption and improving the efficiency of high-speed transmission systems are increasingly common goals; the windage power loss is not negligible in these methods. In this work, the multi-reference frame (MRF) and periodic bound...
Chemical reactions between Be+ ions and H2 molecules have significance in the fields of ultracold chemistry and astrophysics, but the corresponding dynamics studies on the ground-state reaction have not been reported because of the lack of a global p...
Accurate potential energy curves (PECs) are determined for the twenty-two electronic states of LiRb. In contrast to previous studies, the applied approach relies on the first principle calculations involving correlation among all electrons. The curre...
A selection of dimeric Cu(II) complexes with bidentate N,N′ ligands with the general formula [Cu(L)(X)(μ-OH)]2·nH2O and [Cu(L)(μ-OH)]2X2·nH2O were magneto-structurally analyzed using the Density Functional Theory (DFT). A Br...
In this work, we present a method to build a first order reduced density matrix (1-RDM) of a molecule from variational Quantum Monte Carlo (VMC) computations by means of a given correlated mapping wave function. Such a wave function is modeled on a G...
Relativistic configuration interaction results are presented for several B-like ions (Ge XXVIII, Rb XXXIII, Sr XXXIV, Ru XL, Sn XLVI, and Ba LII) using the multi-configuration Dirac–Hartree–Fock (MCDHF) method. The calculations are carried out in the...
Explosion electromagnetic radiation (EEMR) is important for studying explosive detonation, but environmental interference and system frequency-response characteristics influence its electric-field-strength characteristics. This study analyzes EEMR an...
The objective of the presented work is the stern duct design for the JBC (Japan Bulk Carrier) hull form. Since the original duct only provides a 0.6% resistance reduction, an innovative duct will be proposed to improve the ship resistance and propuls...
We built a full-dimensional analytical potential energy surface of the ground electronic state of Li2H from ca. 20,000 ab initio multi-reference configuration interaction calculations, including core–valence correlation effects. The surface is...
Using the Multiconfiguration Dirac–Hartree–Fock method as implemented in the General Relativistic Atomic Structure Package, the magnetic dipole and electric quadrupole hyperfine structure constants were determined for the ground and first...
The accurate description of excited states is crucial for the development of electronic structure theory. In addition to determining excitation energies, strong state interactions arise when electronic states with the same symmetry are degenerate or...
Steady-state visual evoked potential (SSVEP)-based brain–computer interfaces (BCIs) are consttablerained by three core challenges: data scarcity, individual variability, and temporal instability. To mitigate these issues, this study proposes an...
Recently, oriented external electric fields (OEEFs) have earned much attention due to the possibility of tuning the properties of electronic systems. From a theoretical perspective, one can resort to electronic structure calculations to understand ho...
Tunnel ahead prospecting is important for reducing construction risks associated with faults, fractured zones, and cavities ahead of the tunnel face, but controlled active-source surveys are often impractical during continuous TBM operation. TBM dril...
Multireference configuration interaction (MRCI), Davidson-corrected MRCI (MRCI+Q), coupled-cluster singles, doubles, and perturbative triples [CCSD(T)], and frozen-core full configuration interaction (fcFCI) calculations were carried out using large,...
The potential energy curves (PECs) of the X2Π and A2Π electronic states of the SO+ ion are calculated using the complete active space self-consistent field method, which is followed by the internally contracted multireference configuration interactio...
Multiview video coding grows exponentially with the number of views, and VVC-based systems face particularly severe computational burdens from exhaustive inter-view prediction searches. We propose VVC-MV-CM, a complexity-managed multiview extension o...
Agricultural decision-making often depends on timely, evidence-based advice, yet advisory systems for underserved farming communities must also be cost-effective enough to operate continuously. Retrieval-augmented generation (RAG) offers a promising...
Hyperfine structure constants have many applications, but are often hard to calculate accurately due to large and canceling contributions from different terms of the hyperfine interaction operator, and also from different closed and spherically symme...