Download full-text PDF |
Source |
|---|---|
| http://dx.doi.org/10.1103/PhysRevLett.76.726 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Short-time accuracy and intra-electron correlation for nonadiabatic quantum-classical mapping approaches.
J Chem Phys
December 2024
Pitaevskii BEC Center, CNR-INO and Dipartimento di Fisica, Università di Trento, Via Sommarive 14, Trento I-38123, Italy.
Nonadiabatic quantum-classical mapping approaches have significantly gained in popularity over the past several decades because they have acceptable accuracy while remaining numerically tractable even for large system sizes. In the recent few years, several novel mapping approaches have been developed that display higher accuracy than the traditional Ehrenfest method, linearized semiclassical initial value representation (LSC-IVR), and Poisson bracket mapping equation (PBME) approaches. While various benchmarks have already demonstrated the advantages and limitations of those methods, unified theoretical justifications of their short-time accuracy are still demanded.
View Article and Find Full Text PDFInterplay between classical and quantum dissipation in light-matter dynamics.
J Chem Phys
December 2024
Departamento de Química Inorgánica, Analítica y Química Física/INQUIMAE, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Autónoma de Buenos Aires, Argentina.
A quantum-electrodynamics approach is presented to describe the dynamics of electrons that exchange energy with both photon and phonon baths. Our ansatz is a dissipative quantum Liouville equation, cast in the Redfield form, with two driving terms associated with radiative and vibrational relaxation mechanisms, respectively. Remarkably, within the radiative contribution, there is a term that exactly replicates the expression derived from a semiclassical treatment where the power dissipated by the electronic density is treated as the emission from a classical dipole [Bustamante et al.
View Article and Find Full Text PDFRadicalPy: A Tool for Spin Dynamics Simulations.
J Chem Theory Comput
November 2024
High Performance Artificial Intelligence Systems Research Team, RIKEN Center for Computational Science, 7 Chome-1-26 Minatojima Minamimachi, Kobe, Hyogo 650-0047, Japan.
Radical pairs (electron-hole pairs, polaron pairs) are transient reaction intermediates that are found and exploited in all areas of science, from the hard realm of physics in the form of organic semiconductors, spintronics, quantum computing, and solar cells to the soft domain of chemistry and biology under the guise of chemical reactions in solution, biomimetic systems, and quantum biology. Quantitative analysis of radical pair phenomena has historically been successful by a few select groups. With this in mind, we present an intuitive open-source framework in the Python programming language that provides classical, semiclassical, and quantum simulation methodologies.
View Article and Find Full Text PDFSmoother Semiclassical Dispersion for Density Functional Theory via D3S: Understanding and Addressing Unphysical Minima in the D3 Dispersion Correction Model.
J Chem Theory Comput
November 2024
Department of Chemistry, University of California, Berkeley, California 94720, United States.
One of the most widely used and computationally efficient models that accounts for London dispersion interactions within density functional theory (DFT) is the D3 dispersion correction model. In this work, we demonstrate that this model can induce the appearance of unphysical minima on the potential energy surface (PES) when the coordination number of atoms changes. Optimizing to these artifactual structures can lead to significant errors in determining the interaction energy between two molecules and in estimating the thermodynamic properties of the system.
View Article and Find Full Text PDFElectronic, optical and thermoelectric behavior of KCuX (X = S, Se, Te) monolayers.
J Phys Condens Matter
November 2024
Department of Physics, Indian Institute of Technology Patna, Bihta 801103, India.
In the past few decades, two-dimensional materials gained huge deliberation due to their outstanding electronic and heat transport properties. These materials have effective applications in many areas such as photodetectors, battery electrodes, thermoelectrics, etc. In this work, we have calculated structural, electronic, optical, and thermoelectric (TE) properties of KCuX (X = S, Se, Te) monolayers (MLs) with the help of first-principles-based calculations and semi-classical Boltzmann transport equation.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!