A Quantum Monte Carlo Approach to the Adiabatic Connection Method
Maziar Nekovee, W. M. C. Foulkes, A. J. Williamson, G. Rajagopal, R. J. Needs
Abstract
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state many-body wavefunction for different values of the Coulomb coupling constant. We use the method to study an electron gas in the presence of a cosine-wave potential. For this system we present results for the exchange-correlation hole and exchange-correlation energy density, and compare our findings with those from the local density approximation and generalized gradient approximation.
Create a lesson
Related papers
Longitudinal and Transverse Thermoelectric Properties in Topological Quantum Materials
Jyoti Duhan, Anil Kumar B. M., Satya N. Guin et al.
Thermally Conditioned Time-Series Forecasting of Grain Growth in Polycrystalline Materials
Eliane Younes, Elie Hachem, Marc Bernacki
Evolutionary Design of Interpretable Spatial Descriptors for Structure-Property Relationship Discovery
Aditya Raghavan, Sergei V Kalinin
Millikelvin magnetometry up to 30~T using a multi-cross micro-Hall sensor
Bingbing Tong, Yinina Ma, Zhenhua Zhao et al.
First-principles study of the formation of Group-IV--vacancy color centers in diamond
Xiangru Han, Adam Gali
Anomalous thermal transport in isotope-enriched germanium carbide
Wenjiang Zhou, Bai Song