Estimation of the Ground State Energy of an Atomic Solid by Employing Quantum Trajectory Dynamics with Friction.

J Chem Theory Comput

Department of Chemistry and Biochemistry, University of South Carolina, Columbia, South Carolina 29208, United States.

Published: July 2015

Evolution with energy dissipation can be used to obtain the ground state of a quantum-mechanical system. This dissipation is introduced in the quantum trajectory framework by adding an empirical friction force to the equations of motion for the trajectories, which, as an ensemble, represent a wave function. The quantum effects in dynamics are incorporated via the quantum force derived from the properties of this ensemble. For scalability to large systems, the quantum force is computed approximately yet with sufficient accuracy to describe the strongly anharmonic ground state of solid (4)He represented by a simulation cell of 180 atoms.

Download full-text PDF

Source
http://dx.doi.org/10.1021/ct501176mDOI Listing

Publication Analysis

Top Keywords

ground state
12
quantum trajectory
8
quantum force
8
quantum
5
estimation ground
4
state energy
4
energy atomic
4
atomic solid
4
solid employing
4
employing quantum
4

Similar Publications

In this work, we propose a path integral Monte Carlo approach based on discretized continuous degrees of freedom and rejection-free Gibbs sampling. The ground state properties of a chain of planar rotors with dipole-dipole interactions are used to illustrate the approach. Energetic and structural properties are computed and compared to exact diagonalization and numerical matrix multiplication for N ≤ 3 to assess the systematic Trotter factorization error convergence.

View Article and Find Full Text PDF

Bovine brucellosis and bovine tuberculosis are zoonotic diseases with economic and public health importance across the world, especially in developing countries where the diseases are endemic. The diseases are classified as neglected diseases in developing nations with poor resources despite good control measures in some developed countries. The purpose of this study is to assess the knowledge, attitudes and perceptions (KAP) of stakeholders towards control measures for bovine brucellosis (BR) and bovine tuberculosis (bTB) at a livestock-wildlife interface.

View Article and Find Full Text PDF

Epitaxial Stabilization of a Pyrochlore Interface between Weyl Semimetal and Spin Ice.

Nano Lett

January 2025

Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854, United States.

Pyrochlore materials are known for their exotic magnetic and topological phases arising from complex interactions among electron correlations, band topology, and geometric frustration. Interfaces between different pyrochlore crystals characterized by complex many-body ground states hold immense potential for novel interfacial phenomena due to the strong interactions between these phases. However, the realization of such interfaces has been severely hindered by limitations in material synthesis methods.

View Article and Find Full Text PDF

Porphyrin-based two-dimensional porous materials (SnP-H2TCPP, SnP-ZnTCPP) composed of robust Sn(IV)-porphyrin linkages have been synthesized by reacting -dihydroxo[5,10,15,20-tetraphenylporphyrinato]tin(IV) (SnP) with [5,10,15,20-tetrakis(4-carboxyphenyl)porphyrin] (HTCPP) and [5,10,15,20-tetrakis(4-carboxyphenyl)porphyrinato]zinc(II) (ZnTCPP), respectively. The strength of the interaction between the carboxylic acid group of the monomeric porphyrins (HTCPP and ZnTCPP) and the axial hydroxyl moiety of SnP enables the construction of highly stable framework materials, which were characterized by FT-IR, UV-vis, and emmission spectroscopy, powder XRD, elemental analysis, and thermogravimetric analysis (TGA). SnP-H2TCPP and SnP-ZnTCPP absorb visible light strongly over a wide range, demonstrating weak perturbation in the electronic ground state structures of the π-conjugated aromatic moieties compared to the starting monomeric units.

View Article and Find Full Text PDF

Bile salts (BS) are naturally occurring steroidal biosurfactants. The ease of functionalization of BSs has boosted their use as inexpensive building blocks for the fabrication of a broad set of value-added soft functional materials. In the present work, three fluorescent bile acid (FBA) derivatives have been synthesized by conjugating anthracene at the side chain of lithocholic acid, deoxycholic acid, and cholic acid to understand the effect of the nature of the steroid nucleus on their physicochemical properties.

View Article and Find Full Text PDF

Want 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!