Recent developments in symmetry‐adapted perturbation theory
K Patkowski - Wiley Interdisciplinary Reviews: Computational …, 2020 - Wiley Online Library
Symmetry‐adapted perturbation theory (SAPT) is a well‐established method to compute
accurate intermolecular interaction energies in terms of physical effects such as …
accurate intermolecular interaction energies in terms of physical effects such as …
[HTML][HTML] Exchange-correlation functionals for band gaps of solids: benchmark, reparametrization and machine learning
We conducted a large-scale density-functional theory study on the influence of the exchange-
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
correlation functional in the calculation of electronic band gaps of solids. First, we use the …
[HTML][HTML] Semilocal exchange-correlation potentials for solid-state calculations: Current status and future directions
Kohn-Sham (KS) density functional theory (DFT) is a very efficient method for calculating
various properties of solids as, for instance, the total energy, the electron density, or the …
various properties of solids as, for instance, the total energy, the electron density, or the …
Merits and limits of the modified Becke-Johnson exchange potential
The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102,
226401 (2009) PRLTAO 0031-9007 10.1103/PhysRevLett. 102.226401](TB-mBJ) is tested …
226401 (2009) PRLTAO 0031-9007 10.1103/PhysRevLett. 102.226401](TB-mBJ) is tested …
Density-based mixing parameter for hybrid functionals
A very popular ab initio scheme to calculate electronic properties in solids is the use of
hybrid functionals in density functional theory (DFT) that mixes a portion of the Fock …
hybrid functionals in density functional theory (DFT) that mixes a portion of the Fock …
Importance of the kinetic energy density for band gap calculations in solids with density functional theory
Recently, exchange-correlation potentials in density functional theory were developed with
the goal of providing improved band gaps in solids. Among them, the semilocal potentials …
the goal of providing improved band gaps in solids. Among them, the semilocal potentials …
Kohn-Sham potential with discontinuity for band gap materials
M Kuisma, J Ojanen, J Enkovaara, TT Rantala - Physical Review B …, 2010 - APS
We model a Kohn-Sham potential with the discontinuity at integer particle numbers starting
from the approximation by (GLLB) Gritsenko [Phys. Rev. A 51, 1944 (1995) …
from the approximation by (GLLB) Gritsenko [Phys. Rev. A 51, 1944 (1995) …
Machine learning the physical nonlocal exchange–correlation functional of density-functional theory
J Schmidt, CL Benavides-Riveros… - The journal of physical …, 2019 - ACS Publications
We train a neural network as the universal exchange–correlation functional of density-
functional theory that simultaneously reproduces both the exact exchange–correlation …
functional theory that simultaneously reproduces both the exact exchange–correlation …
Local modified Becke-Johnson exchange-correlation potential for interfaces, surfaces, and two-dimensional materials
The modified Becke-Johnson meta-GGA potential of density functional theory has been
shown to be the best exchange-correlation potential to determine band gaps of crystalline …
shown to be the best exchange-correlation potential to determine band gaps of crystalline …
Accurate and efficient quantum chemistry calculations for noncovalent interactions in many-body systems: The XSAPT family of methods
KU Lao, JM Herbert - The Journal of Physical Chemistry A, 2015 - ACS Publications
We present an overview of “XSAPT”, a family of quantum chemistry methods for noncovalent
interactions. These methods combine an efficient, iterative, monomer-based approach to …
interactions. These methods combine an efficient, iterative, monomer-based approach to …