Efficient pole‐search algorithm for dynamic polarizability: Toward alternative excited‐state calculation for large systems
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24507
Abstract: This study presents an efficient algorithm to search for the poles of dynamic polarizability to obtain excited states of large systems with nonlocal excitation nature. The present algorithm adopts a homogeneous search with a constant… read more here.
Keywords: search; search algorithm; dynamic polarizability; pole search ... See more keywords
Generation of large pollution patches via collisions of sticky floating parcels driven by wind and surface currents.
Sign Up to like & getrecommendations! Published in 2019 at "Marine pollution bulletin"
DOI: 10.1016/j.marpolbul.2019.02.039
Abstract: We study the evolution of large systems of sticky patches of pollution that float on the sea surface and are moved around by realistic wind and simulated surface currents. The study area is the Gulf… read more here.
Keywords: large systems; surface; surface currents; generation large ... See more keywords
Generalized Energy-Based Fragmentation Approach for the Electronic Emission Spectra of Large Systems.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00911
Abstract: The excited-state (ES) geometry optimization and electronic emission (fluorescence and phosphorescence) spectra and the ES vibrational spectra of large systems are great challenges in quantum chemistry. In this work, we develop a generalized energy-based fragmentation… read more here.
Keywords: spectra large; energy; geometry; large systems ... See more keywords
Parallel quantum simulation of large systems on small NISQ computers
Sign Up to like & getrecommendations! Published in 2020 at "npj Quantum Information"
DOI: 10.1038/s41534-021-00420-3
Abstract: Tensor networks permit computational and entanglement resources to be concentrated in interesting regions of Hilbert space. Implemented on NISQ machines they allow simulation of quantum systems that are much larger than the computational machine itself.… read more here.
Keywords: quantum; quantum simulation; parallel quantum; simulation ... See more keywords
Towards accurate quantum simulations of large systems with small computers
Sign Up to like & getrecommendations! Published in 2017 at "Scientific Reports"
DOI: 10.1038/srep41263
Abstract: Numerical simulations are important for many systems. In particular, various standard computer programs have been developed for solving the quantum Schrödinger equations. However, the accuracy of these calculations is limited by computer capabilities. In this… read more here.
Keywords: quantum; large systems; accurate quantum; towards accurate ... See more keywords
Numerical studies for an ab initio investigation into the Boltzmann prescription in statistical mechanics of large systems
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Statistical Mechanics: Theory and Experiment"
DOI: 10.1088/1742-5468/ac59b8
Abstract: We present numerical investigations into the question of the validity of the Boltzmann prescription in statistical mechanics for large systems, addressing the issue of whether extensivity of energy implies the extensivity of the Boltzmann entropy.… read more here.
Keywords: prescription statistical; mechanics; statistical mechanics; large systems ... See more keywords