The Experts below are selected from a list of 213 Experts worldwide ranked by ideXlab platform
Takashi Yamamoto - One of the best experts on this subject based on the ideXlab platform.
-
spectroscopic analysis in molecular simulations with discretized wiener khinchin theorem for fourier laplace transformation
Physical Review E, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to obtain the single-side Fourier transforms of arbitrary time-Domain relaxation functions (or autocorrelation functions). Moreover, by combining an on-the-fly algorithm with the WKT-FLT, the numerical calculations of various complex spectroscopic data in a wide Frequency range become significantly more efficient. However, the discretized WKT-FLT equation, obtained simply by replacing the integrations with the discrete summations, always produces two artifacts in the Frequency-Domain relaxation function. In addition, the artifacts become more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations with the on-the-fly algorithm is illustrated by a flow chart. We also give application examples for the wave-vector-dependent dynamic susceptibility in an isotropic amorphous polyethylene and the Frequency-Domain Response functions of the orientation vectors in an $n$-alkane crystal.
-
discretized wiener khinchin theorem for fourier laplace transformation application to molecular simulations
arXiv: Computational Physics, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to calculate numerically single-side Fourier transforms of arbitrary autocorrelation functions from molecular simulations. However, the existing WKT-FLT equation produces two artifacts in the output of the Frequency-Domain relaxation function. In addition, these artifacts are more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive the new discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations is illustrated by a flow chart of an on-the-fly algorithm. We also give application examples of the discretized WKT-FLT equations for computing dynamic structure factor and wave-vector-dependent dynamic susceptibility from molecular simulations.
Akira Koyama - One of the best experts on this subject based on the ideXlab platform.
-
spectroscopic analysis in molecular simulations with discretized wiener khinchin theorem for fourier laplace transformation
Physical Review E, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to obtain the single-side Fourier transforms of arbitrary time-Domain relaxation functions (or autocorrelation functions). Moreover, by combining an on-the-fly algorithm with the WKT-FLT, the numerical calculations of various complex spectroscopic data in a wide Frequency range become significantly more efficient. However, the discretized WKT-FLT equation, obtained simply by replacing the integrations with the discrete summations, always produces two artifacts in the Frequency-Domain relaxation function. In addition, the artifacts become more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations with the on-the-fly algorithm is illustrated by a flow chart. We also give application examples for the wave-vector-dependent dynamic susceptibility in an isotropic amorphous polyethylene and the Frequency-Domain Response functions of the orientation vectors in an $n$-alkane crystal.
-
discretized wiener khinchin theorem for fourier laplace transformation application to molecular simulations
arXiv: Computational Physics, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to calculate numerically single-side Fourier transforms of arbitrary autocorrelation functions from molecular simulations. However, the existing WKT-FLT equation produces two artifacts in the output of the Frequency-Domain relaxation function. In addition, these artifacts are more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive the new discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations is illustrated by a flow chart of an on-the-fly algorithm. We also give application examples of the discretized WKT-FLT equations for computing dynamic structure factor and wave-vector-dependent dynamic susceptibility from molecular simulations.
Marat Andreev - One of the best experts on this subject based on the ideXlab platform.
-
spectroscopic analysis in molecular simulations with discretized wiener khinchin theorem for fourier laplace transformation
Physical Review E, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to obtain the single-side Fourier transforms of arbitrary time-Domain relaxation functions (or autocorrelation functions). Moreover, by combining an on-the-fly algorithm with the WKT-FLT, the numerical calculations of various complex spectroscopic data in a wide Frequency range become significantly more efficient. However, the discretized WKT-FLT equation, obtained simply by replacing the integrations with the discrete summations, always produces two artifacts in the Frequency-Domain relaxation function. In addition, the artifacts become more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations with the on-the-fly algorithm is illustrated by a flow chart. We also give application examples for the wave-vector-dependent dynamic susceptibility in an isotropic amorphous polyethylene and the Frequency-Domain Response functions of the orientation vectors in an $n$-alkane crystal.
-
discretized wiener khinchin theorem for fourier laplace transformation application to molecular simulations
arXiv: Computational Physics, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to calculate numerically single-side Fourier transforms of arbitrary autocorrelation functions from molecular simulations. However, the existing WKT-FLT equation produces two artifacts in the output of the Frequency-Domain relaxation function. In addition, these artifacts are more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive the new discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations is illustrated by a flow chart of an on-the-fly algorithm. We also give application examples of the discretized WKT-FLT equations for computing dynamic structure factor and wave-vector-dependent dynamic susceptibility from molecular simulations.
Koji Fukao - One of the best experts on this subject based on the ideXlab platform.
-
spectroscopic analysis in molecular simulations with discretized wiener khinchin theorem for fourier laplace transformation
Physical Review E, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to obtain the single-side Fourier transforms of arbitrary time-Domain relaxation functions (or autocorrelation functions). Moreover, by combining an on-the-fly algorithm with the WKT-FLT, the numerical calculations of various complex spectroscopic data in a wide Frequency range become significantly more efficient. However, the discretized WKT-FLT equation, obtained simply by replacing the integrations with the discrete summations, always produces two artifacts in the Frequency-Domain relaxation function. In addition, the artifacts become more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations with the on-the-fly algorithm is illustrated by a flow chart. We also give application examples for the wave-vector-dependent dynamic susceptibility in an isotropic amorphous polyethylene and the Frequency-Domain Response functions of the orientation vectors in an $n$-alkane crystal.
-
discretized wiener khinchin theorem for fourier laplace transformation application to molecular simulations
arXiv: Computational Physics, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to calculate numerically single-side Fourier transforms of arbitrary autocorrelation functions from molecular simulations. However, the existing WKT-FLT equation produces two artifacts in the output of the Frequency-Domain relaxation function. In addition, these artifacts are more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive the new discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations is illustrated by a flow chart of an on-the-fly algorithm. We also give application examples of the discretized WKT-FLT equations for computing dynamic structure factor and wave-vector-dependent dynamic susceptibility from molecular simulations.
Gregory C Rutledge - One of the best experts on this subject based on the ideXlab platform.
-
spectroscopic analysis in molecular simulations with discretized wiener khinchin theorem for fourier laplace transformation
Physical Review E, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to obtain the single-side Fourier transforms of arbitrary time-Domain relaxation functions (or autocorrelation functions). Moreover, by combining an on-the-fly algorithm with the WKT-FLT, the numerical calculations of various complex spectroscopic data in a wide Frequency range become significantly more efficient. However, the discretized WKT-FLT equation, obtained simply by replacing the integrations with the discrete summations, always produces two artifacts in the Frequency-Domain relaxation function. In addition, the artifacts become more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations with the on-the-fly algorithm is illustrated by a flow chart. We also give application examples for the wave-vector-dependent dynamic susceptibility in an isotropic amorphous polyethylene and the Frequency-Domain Response functions of the orientation vectors in an $n$-alkane crystal.
-
discretized wiener khinchin theorem for fourier laplace transformation application to molecular simulations
arXiv: Computational Physics, 2020Co-Authors: Akira Koyama, David A Nicholson, Marat Andreev, Gregory C Rutledge, Koji Fukao, Takashi YamamotoAbstract:The Wiener-Khinchin theorem for the Fourier-Laplace transformation (WKT-FLT) provides a robust method to calculate numerically single-side Fourier transforms of arbitrary autocorrelation functions from molecular simulations. However, the existing WKT-FLT equation produces two artifacts in the output of the Frequency-Domain relaxation function. In addition, these artifacts are more apparent in the Frequency-Domain Response function converted from the relaxation function. We find the sources of these artifacts that are associated with the discretization of the WKT-FLT equation. Taking these sources into account, we derive the new discretized WKT-FLT equations designated for both the Frequency-Domain relaxation and Response functions with the artifacts removed. The use of the discretized WKT-FLT equations is illustrated by a flow chart of an on-the-fly algorithm. We also give application examples of the discretized WKT-FLT equations for computing dynamic structure factor and wave-vector-dependent dynamic susceptibility from molecular simulations.
