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Register a new userA Non-Perturbative Pairwise-Additive Analysis of Charge Transfer Contributions to Intermolecular Interaction Energies
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Energy decomposition analysis (EDA) based on absolutely localized molecular orbitals (ALMOs) decomposes the interaction energy between molecules into physically interpretable components like geometry distortion, frozen interactions, polarization, and charge transfer (CT, also sometimes called charge delocalization) interactions. In this work, a numerically exact scheme to decompose the CT interaction energy into pairwise additive terms is introduced for the ALMO-EDA using density functional theory. Unlike perturbative pairwise charge-decomposition analysis, the new approach does not break down for strongly interacting systems, or show significant exchange-correlation functional dependence in the decomposed energy components. Both the energy lowering and the charge flow associated with CT can be decomposed. Complementary occupied-virtual orbital pairs (COVPs) that capture the dominant donor and acceptor CT orbitals are obtained for the new decomposition. It is applied to systems with different types of interactions including DNA base-pairs, borane-ammonia adducts, and transition metal hexacarbonyls. While consistent with most existing understanding of the nature of CT in these systems, the results also reveal some new insights into the origin of trends in donor-acceptor interactions.
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We evaluated the non-additive contributions of the inter-molecular interactions in B-DNA stacking by using diffusion Monte Carlo methods with fixed node approximations (FNDMC). For some base-pair steps, we found that their non-additive contributions evaluated by FNDMC significantly differ from those by any other {it ab initio} methods, while there are no remarkable findings on their stacking energies themselves. The apparently unexpected results of non-additivity raise issues in both FNDMC and correlated wavefunction methods. For the latter, it can be partly attributed to the imperfect complete basis set (CBS) correction scheme due to the limitation of the computational costs. On the other hand, the striking contrast between the stacking and non-additivity behaviors was found in FNDMC. This might imply that the error cancellations of the fixed node biases in FNDMC work well for the stacking energies, while not for the non-additivity contributions involving charge transfers caused by hydrogen bonds bridging Watson-Crick base pairs.
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Experimental measurements of Drell-Yan (DY) vector-boson production are available from the Large Hadron Collider (LHC) and from lower-energy collider and fixed-target experiments. In the region of low vector-boson transverse momenta $q_T$, which is important for the extraction of the $W$-boson mass at the LHC, QCD contributions from non-perturbative Sudakov form factors and intrinsic transverse momentum distributions become relevant. We study the potential for determining such contributions from fits to LHC and lower-energy experimental data, using the framework of low-$q_T$ factorization for DY differential cross sections in terms of transverse momentum dependent (TMD) distribution functions. We investigate correlations between different sources of TMD non-perturbative effects, and correlations with collinear parton distributions. We stress the relevance of accurate DY measurements at low masses and with fine binning in transverse momentum for improved determinations of long-distance contributions to Sudakov evolution processes and TMDs.
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