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Entropy-based methods for formulating bottom-up ultra-coarse-grained models.
J Chem Phys
January 2025
Department of Chemistry, Chicago Center for Theoretical Chemistry, James Franck Institute, and Institute for Biophysical Dynamics, The University of Chicago, Chicago, Illinois 60637, USA.
Bottom-up coarse-grained (CG) modeling is an effective means of bypassing the limited spatiotemporal scales of conventional atomistic molecular dynamics while retaining essential information from the atomistic model. A central challenge in CG modeling is the trade-off between accuracy and efficiency, as the inclusion of often pivotal many-body interaction terms in the CG force-field renders simulation markedly slower than simple pairwise models. The Ultra Coarse-Graining (UCG) method incorporates many-body terms through discrete internal state variables that modulate the CG force-field according to, e.
View Article and Find Full Text PDFCompletely Multipolar Model for Many-Body Water-Ion and Ion-Ion Interactions.
J Phys Chem Lett
January 2025
Kenneth S. Pitzer Theory Center and Department of Chemistry, University of California, Berkeley, California 94720, United States.
This work constructs an advanced force field, the Completely Multipolar Model (CMM), to quantitatively reproduce each term of an energy decomposition analysis (EDA) for aqueous solvated alkali metal cations and halide anions and their ion pairings. We find that all individual EDA terms remain well-approximated in the CMM for ion-water and ion-ion interactions, except for polarization, which shows errors due to the partial covalency of ion interactions near their equilibrium. We quantify the onset of the dative bonding regime by examining the change in molecular polarizability and Mayer bond indices as a function of distance, showing that partial covalency manifests by breaking the symmetry of atomic polarizabilities while strongly damping them at short-range.
View Article and Find Full Text PDFResonantly Enhanced Hybrid Wannier-Mott-Frenkel Excitons in Organic-Inorganic Van Der Waals Heterostructures.
Adv Mater
January 2025
Key Laboratory of Luminescence and Optical Information, Ministry of Education, Institute of Optoelectronic Technology, Beijing Jiaotong University, Beijing, 100044, China.
Hybrid excitons formed via resonant hybridization in 2D material heterostructures feature both large optical and electrical dipoles, providing a promising platform for many-body exciton physics and correlated electronic states. However, hybrid excitons at organic-inorganic interface combining the advantages of both Wannier-Mott and Frenkel excitons remain elusive. Here, hybrid excitons are reported in the copper phthalocyanine/molybdenum diselenide (CuPc/MoSe) heterostructure (HS) featuring strong molecular orientation dependence by low-temperature photoluminescence and absorption spectroscopy.
View Article and Find Full Text PDFAb initio calculations of electric field gradients in H-bond rich molecular crystals with nearly experimental accuracy.
J Chem Phys
January 2025
Jožef Stefan Institute, Jamova 39, 1000 Ljubljana, Slovenia.
Ab initio calculations of electric field gradients (EFGs) in molecular crystals have advanced significantly due to the gauge including projector augmented wave (GIPAW) formalism, which accounts for the infinite periodicity in crystals. However, theoretical accuracies still lag behind experimental ones, making it challenging to distinguish experimentally distinguishable similar structures, a deficiency largely attributed to the limitation of GIPAW codes to generalized gradient approximation (GGA) density functional theory (DFT) functionals. In this study, we investigate whether hybrid DFT functionals can enhance the EFG calculation accuracy and the associated geometry optimization.
View Article and Find Full Text PDFAll-Electron BSE@GW Method with Numeric Atom-Centered Orbitals for Extended Periodic Systems.
J Chem Theory Comput
January 2025
Department of Chemistry, University of North Carolina at Chapel Hill, Chapel Hill, North Carolina 27599, United States.
Green's function theory has emerged as a powerful many-body approach not only in condensed matter physics but also in quantum chemistry in recent years. We have developed a new all-electron implementation of the BSE@GW formalism using numeric atom-centered orbital basis sets (Liu, C. 2020, 152, 044105).
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