Quantum paraelectricity and structural phase transitions in strontium titanate beyond density functional theory
We demonstrate an approach for calculating temperature-dependent quantum and
anharmonic effects with beyond density-functional theory accuracy. By combining machine …
anharmonic effects with beyond density-functional theory accuracy. By combining machine …
Accurate total energies from the adiabatic-connection fluctuation-dissipation theorem
In the context of inhomogeneous one-dimensional finite systems, recent numerical
advances [Phys. Rev. B 103, 125155 (2021) 2469-9950 10.1103/PhysRevB. 103.125155] …
advances [Phys. Rev. B 103, 125155 (2021) 2469-9950 10.1103/PhysRevB. 103.125155] …
Achieving Accurate Ground-States for Metals from Converged Coupled Cluster Calculations
T Schäfer - arXiv preprint arXiv:2408.14237, 2024 - arxiv.org
Many-electron correlation methods offer a systematic approach to predicting material
properties with high precision. However, practically attaining accurate ground-state …
properties with high precision. However, practically attaining accurate ground-state …
Taming the Inverse and Forward Problems in Density Functional Theory
N Woods - 2022 - repository.cam.ac.uk
Theforward problem'of ground-state density functional theory (DFT) constitutes finding the
ground-state density n (x) that minimises a Kohn-Sham total energy functional defined using …
ground-state density n (x) that minimises a Kohn-Sham total energy functional defined using …