Tests have been made to benchmark and assess the relative accuracies of low-order multireference perturbation theories as compared to coupled cluster (CC) and full configuration interaction (FCI) methods. Test calculations include the ground and some excited states of the Be, H(2), BeH(2), CH(2), and SiH(2) systems. Comparisons with FCI and CC calculations show that in most cases the effective valence shell Hamiltonian (H(v)) method is more accurate than other low-order multireference perturbation theories, although none of the perturbative methods is as accurate as the CC approximations. We also briefly discuss some of the basic differences among the multireference perturbation theories considered in this work.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1063/1.1863912 | DOI Listing |
J Chem Theory Comput
January 2025
Department of Chemistry, Graduate School of Advanced Science and Engineering, Hiroshima University, 1-3-1 Kagamiyama, Higashi-Hiroshima City, Hiroshima 739-8526, Japan.
Exploring electronic states in actinide compounds is a critical aspect of nuclear science. However, considering relativistic effects and electron correlation in theoretical calculations poses a complex challenge. To tackle this, we developed the CASPT2/RASPT2 program along with the DIRAC program, enabling calculations of electron correlation methods using multiconfigurational perturbation theory with various relativistic Hamiltonians.
View Article and Find Full Text PDFJ Chem Theory Comput
January 2025
College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.
Computer-aided drug discovery (CADD) utilizes computational methods to accelerate the identification and optimization of potential drug candidates. Free energy perturbation (FEP) and thermodynamic integration (TI) play a critical role in predicting differences in protein binding affinities between drug molecules. Here, we implement SPONGE-FEP, which incorporates selective integrated tempering sampling (SITS) to enhance sampling efficiency and contains an automated workflow for relative binding free energy (RBFE) calculations.
View Article and Find Full Text PDFProg Addit Manuf
July 2024
Empa Swiss Federal Laboratories for Materials Science and Technology, Überlandstrasse 129, 8600 Dübendorf, Switzerland.
Fast and accurate representation of heat transfer in laser powder-bed fusion of metals (PBF-LB/M) is essential for thermo-mechanical analyses. As an example, it benefits the detection of thermal hotspots at the design stage. While traditional physics-based numerical approaches such as the finite element (FE) method are applicable to a wide variety of problems, they are computationally too expensive for PBF-LB/M due to the space- and time-discretization requirements.
View Article and Find Full Text PDFPhys Chem Chem Phys
January 2025
Key Laboratory of Algal Biology, Institute of Hydrobiology, Chinese Academy of Sciences, Wuhan 430072, China.
Photosynthesis has attracted much attention due to its extremely high energy transfer efficiency in the primary light capture stage. Numerical simulations based on energy transfer theory are helpful in exploring the physical mechanisms behind the dynamics of energy transfer. This article starts from the process of photosynthesis and explains the specific contents of two classical energy transfer theories, namely coherent and incoherent theories.
View Article and Find Full Text PDFSensors (Basel)
January 2025
College of Shipbuilding Engineering, Harbin Engineering University, Harbin 150001, China.
Aiming at the control challenges faced by unmanned surface vessels (USVs) in complex environments, such as nonlinearities, parameter uncertainties, and environmental perturbations, we propose a non-singular terminal integral sliding mode control strategy based on an extended state observer (ESO). The strategy first employs a third-order linear extended state observer to estimate the total disturbances of the USV system, encompassing both external disturbances and internal nonlinearities. Subsequently, a backstepping sliding mode controller based on the Lyapunov theory is designed to generate the steering torque control commands for the USV.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!