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The atomic charges of the ammonia, ammonium, amino, and imino were calculated using Mulliken population analysis with the double numerical basis","citing_arxiv_id":"2605.11941"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Accelerating integrated modeling with surrogate-based optimization: the MAESTRO workflow","primary_cat":"physics.plasm-ph","context_text":"the guess of kinetic profiles, is input to aTRANSP[28] simulation to calculate the internal equilibrium and current diffusion. The internal equilibrium is cal- culated with theTEQ[35] Grad-Shafranov code in fixed-boundary mode. The Porcelli sawtooth model [36] is used to prevent the safety factor from drop- ping below 1 in the core, with parameters as done in Ref. [20], and the Hager model [37] is used for the calculation of the bootstrap current. For this initial step, no wave heating nor fast ion physics is included, so that simulations can run for long times without significant computational cost. The goal of this first step is to provide reasonable quasi-steady-state current density profiles and safety factor profile, so that the core transport simulations are not affected by","citing_arxiv_id":"2605.07047"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Yinsen: A low power density HTS tokamak fusion reactor for marine and off-grid applications","primary_cat":"physics.plasm-ph","context_text":"several thousand FUSE cases must be evaluated. The resulting optimized profiles are presented in Figs. 13 and 14, for the low and high power operat- ing points respectively. The FUSE predictions are indicated by discrete markers. Following the completion of this initial optimiza- tion, a higher-fidelity analysis is performed us- ing a stand-alone ASTRA+TGLF workflow (SAT2) [29, 30, 31]. In this step, the edge plasma conditions obtained from FUSE are imposed as fixed bound- ary conditions at the pedestal top, located approx- imately atρ φ ≈0.8. Additionally, the heat flux profiles are kept identical to those used in the Flux- Matcher optimization to ensure consistency between the two modeling approaches. In addition, gas puff fueling models are used to represent external particle","citing_arxiv_id":"2605.04190"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Rigorous Security Proofs for Practical Quantum Key Distribution","primary_cat":"quant-ph","context_text":"5]) Let ρABC ∈S =(ABC)be classical on C, such that ρABC =P c pc |c⟩ ⟨c| ⊗ρAB|c for some probability distribution {pc} and normalized conditional statesρ AB|c. Then, for eachcand anyα∈(1,∞), we have: eH ↑ α(A|B)ρ|c ≥ eH ↑ α(A|B)ρ − α α−1 log \u0012 1 pc \u0013 (2.19) 20 The following lemma allows us to split off classical registers by subtracting the number of bits of those registers. Lemma 2.2.4.([ 40, Proposition 2.9]) Let ρABC ∈S =(ABC)be classical on C. Then, for anyα∈(0,∞), we have: eH ↑ α(A|BC) ρ ≥ eH ↑ α(A|B)ρ −log|C|(2.20) The following lemma states that R' enyi entropy is additive across tensor products. Lemma 2.2.5.(Additivity of R' enyi Entropy, [ 35, Corollary 5.2] ) For any two states ρAB ∈S =(AB), σCD ∈S =(CD), andα≥ 1 2, we have eH ↑","citing_arxiv_id":"2604.21791"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Thermodiffusion in Aqueous Alkali Halide Solutions from Ambient to Supercooled Conditions: Ion-Specific, Structural, and Mass Effects","primary_cat":"cond-mat.soft","context_text":"dient, with box-length ratios ofL x :L y :L z = 1 : 1 : 3. The transverse box length, Lx, varied from 40.90 to 42.95 ˚A because of changes in the system density. Long-range electrostatic interactions were treated using the particle-particle particle-mesh (PPPM) method [51], with a relative accuracy of 10 −5. The same approach was used to account for long-range dispersion interactions [52, 53], with accuracy thresholds of 10 −4 kcal/(mol ˚A) in real space and 2×10 −4 kcal/(mol ˚A) in reciprocal space. Typical simulation cells contained 6663 water molecules together with either 120 or 480 ion pairs, corresponding to salt concentrations of 1 and 4 m, respectively. Before applying the thermal gradients, each system was pre-equilibrated for 5 ns in","citing_arxiv_id":"2604.18084"},{"n":1,"role":"method","polarity":"use_method","paper_title":"Electron dynamics mediate the water-carbon {\\pi} bond","primary_cat":"physics.chem-ph","context_text":"absorption spectra of liquid water, from the terahertz to the IR region (20). The intramolecular part of the water potential comes from a gas phase model that, in mixed quantum-classical simulations, yields accurate absorption and photon echo spectra for the OH stretching region of HOD in liquid D2O (28). The intramolecular interactions between the PAH and the water molecule combine the TIP4P/2005 water model, (29) a popular model for water at ambient conditions, with the DREIDING force field, (30) which describes noncovalent interactions between the water and PAH molecule and the atomic intramolecular interactions in the PAH. While the TIP4P/2005 model specifies the water molecule's charges, one must calculate the point charges on the PAH. The point charges in the","citing_arxiv_id":"2604.03464"}]},"authors":[]}}