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Page 1
Differentiable Direct Volume Rendering.
Weiss S, Westermann R. Weiss S, et al. IEEE Trans Vis Comput Graph. 2022 Jan;28(1):562-572. doi: 10.1109/TVCG.2021.3114769. Epub 2021 Dec 24. IEEE Trans Vis Comput Graph. 2022. PMID: 34587023
We have tailored the approach to volume rendering by enforcing a constant memory footprint via analytic inversion of the blending functions. This makes it independent of the number of sampling steps through the volume and facilitates the consideration of small-scale change …
We have tailored the approach to volume rendering by enforcing a constant memory footprint via analytic inversion of the blending functions. …
Numerical simulation of optical propagation using sinc approximation.
Cubillos M, Jimenez E. Cubillos M, et al. J Opt Soc Am A Opt Image Sci Vis. 2022 Aug 1;39(8):1403-1413. doi: 10.1364/JOSAA.461355. J Opt Soc Am A Opt Image Sci Vis. 2022. PMID: 36215584
Unlike fast Fourier transform (FFT)-based methods that are based on Fourier series, such as the well-known angular spectrum method (ASM), the sinc method uses a basis that is naturally suited to problems on an infinite domain. ...After a brief review of the method, the det …
Unlike fast Fourier transform (FFT)-based methods that are based on Fourier series, such as the well-known angular spectrum method (ASM), th …
Determination of an Extremal in Two-Dimensional Variational Problems Based on the RBF Collocation Method.
Golbabai A, Safaei N, Molavi-Arabshahi M. Golbabai A, et al. Entropy (Basel). 2022 Sep 23;24(10):1345. doi: 10.3390/e24101345. Entropy (Basel). 2022. PMID: 37420364 Free PMC article.
This paper introduces a direct method derived from the global radial basis function (RBF) interpolation over arbitrary collocation nodes occurring in variational problems involving functionals that depend on functions of a number of independent variables. ...The Lag …
This paper introduces a direct method derived from the global radial basis function (RBF) interpolation over arbitrary collocation no …
On the computation of frequency-dependent molecular magnetizabilities via dynamical charge and current electron densities.
Summa FF, Zanasi R, Lazzeretti P. Summa FF, et al. J Comput Chem. 2023 Jun 15;44(16):1517-1530. doi: 10.1002/jcc.27106. Epub 2023 Mar 30. J Comput Chem. 2023. PMID: 36995165
This study shows that methods relying on continuous translation of origin of the current density IB(r,omega,t) induced by optical magnetic fields provide an effective solution to the problem of choices (i) and (ii), in that they yield origin independent IB within the al …
This study shows that methods relying on continuous translation of origin of the current density IB(r,omega,t) induced by optical magnetic f …
Origin invariant electronic circular dichroism in the length dipole gauge without London atomic orbitals.
Niemeyer N, Caricato M, Neugebauer J. Niemeyer N, et al. J Chem Phys. 2022 Apr 21;156(15):154114. doi: 10.1063/5.0088922. J Chem Phys. 2022. PMID: 35459317
We present a method for obtaining origin-independent electronic circular dichroism (ECD) in the length-gauge representation LG(OI) without the usage of London atomic orbitals. ...We can support the finding that the common choice of placing the gauge origin in the center of …
We present a method for obtaining origin-independent electronic circular dichroism (ECD) in the length-gauge representation LG(OI) wi …
Logical Reduction of Biological Networks to Their Most Determinative Components.
Matache MT, Matache V. Matache MT, et al. Bull Math Biol. 2016 Jul;78(7):1520-45. doi: 10.1007/s11538-016-0193-x. Epub 2016 Jul 14. Bull Math Biol. 2016. PMID: 27417985 Free PMC article.
The determinative power of nodes has been considered in the literature under the assumption that the inputs are independent in which case one can use the Bahadur orthonormal basis. ...Since we work on finite-dimensional spaces, our formulas and estimates can be and …
The determinative power of nodes has been considered in the literature under the assumption that the inputs are independent in which …
Using singular value decomposition to analyze drug/β-cyclodextrin mixtures: insights from X-ray powder diffraction patterns.
Hasegawa K, Goto S, Tsunoda C, Kuroda C, Okumura Y, Hiroshige R, Wada-Hirai A, Shimizu S, Yokoyama H, Tsuchida T. Hasegawa K, et al. Phys Chem Chem Phys. 2023 Nov 1;25(42):29266-29282. doi: 10.1039/d3cp02737f. Phys Chem Chem Phys. 2023. PMID: 37874293
We expected linear algebra to completely reveal all eight entities present in the diffractogram dataset. However, after performing the SVD procedure, we found that only six independent basis functions were extracted, and the entities of the INM alpha-form and …
We expected linear algebra to completely reveal all eight entities present in the diffractogram dataset. However, after performing th …
One-particle many-body Green's function theory: Algebraic recursive definitions, linked-diagram theorem, irreducible-diagram theorem, and general-order algorithms.
Hirata S, Doran AE, Knowles PJ, Ortiz JV. Hirata S, et al. J Chem Phys. 2017 Jul 28;147(4):044108. doi: 10.1063/1.4994837. J Chem Phys. 2017. PMID: 28764347
Numerical data of the perturbation series are presented for Koopmans and non-Koopmans states to quantify the rate of convergence towards the FCI limit and the impact of the diagonal, frequency-independent, or deltaMPn approximation. The diagrammatic linkedness and thus siz …
Numerical data of the perturbation series are presented for Koopmans and non-Koopmans states to quantify the rate of convergence towards the …
Theoretical study of aerobic vitamin C loss kinetics during commercial heat preservation and storage.
Peleg M. Peleg M. Food Res Int. 2017 Dec;102:246-255. doi: 10.1016/j.foodres.2017.10.008. Epub 2017 Oct 7. Food Res Int. 2017. PMID: 29195945
Plots of the rate equations' numerical solutions for non-isothermal temperature histories, such as those that exist in actual heat preservation processes and commercial storage of foods, allow examining the temperature regime's role in the vitamin C's retention, at least qualitat …
Plots of the rate equations' numerical solutions for non-isothermal temperature histories, such as those that exist in actual heat preservat …
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.
The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set extrapolation or focal-point methods. Conversion of the top-level code to a Python module means that Psi4 can now be used in complex workflows …
The 1.1 release represents a major update meant to automate complex tasks, such as geometry optimization using complete-basis-set ext …
41 results