[HTML][HTML] TURBOMOLE: Modular program suite for ab initio quantum-chemical and condensed-matter simulations
TURBOMOLE is a collaborative, multi-national software development project aiming to
provide highly efficient and stable computational tools for quantum chemical simulations of …
provide highly efficient and stable computational tools for quantum chemical simulations of …
First-principles models for van der Waals interactions in molecules and materials: Concepts, theory, and applications
Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …
influence the structure, stability, dynamics, and function of molecules and materials …
Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory
J Klimeš, A Michaelides - The Journal of chemical physics, 2012 - pubs.aip.org
Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …
biomolecules, molecular crystals, and many other systems. However, an accurate …
Empirical double‐hybrid density functional theory: A 'third way'in between WFT and DFT
JML Martin, G Santra - Israel Journal of Chemistry, 2020 - Wiley Online Library
Double hybrid density functional theory arguably sits on the seamline between wavefunction
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …
methods and DFT: it represents a special case of Rung 5 on the “Jacob's Ladder” of John P …
Random-phase approximation and its applications in computational chemistry and materials science
The random-phase approximation (RPA) as an approach for computing the electronic
correlation energy is reviewed. After a brief account of its basic concept and historical …
correlation energy is reviewed. After a brief account of its basic concept and historical …
Random-phase approximation methods
Random-phase approximation (RPA) methods are rapidly emerging as cost-effective
validation tools for semilocal density functional computations. We present the theoretical …
validation tools for semilocal density functional computations. We present the theoretical …
Segmented contracted error-consistent basis sets of quadruple-ζ valence quality for one-and two-component relativistic all-electron calculations
YJ Franzke, L Spiske, P Pollak… - Journal of Chemical …, 2020 - ACS Publications
Segmented contracted basis sets of quadruple-ζ quality for exact two-component (X2C)
calculations are presented for the elements H–Rn. These sets are the all-electron relativistic …
calculations are presented for the elements H–Rn. These sets are the all-electron relativistic …
Renormalized second-order perturbation theory for the electron correlation energy: Concept, implementation, and benchmarks
We present a renormalized second-order perturbation theory (rPT2), based on a Kohn-
Sham (KS) reference state, for the electron correlation energy that includes the random …
Sham (KS) reference state, for the electron correlation energy that includes the random …
Probing the structural and dynamical properties of liquid water with models including non-local electron correlation
Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a
delicate structure that challenges experiment and simulation alike. The various …
delicate structure that challenges experiment and simulation alike. The various …
Electron correlation in the condensed phase from a resolution of identity approach based on the Gaussian and plane waves scheme
The second-order Møller–Plesset perturbation energy (MP2) and the Random Phase
Approximation (RPA) correlation energy are increasingly popular post-Kohn–Sham …
Approximation (RPA) correlation energy are increasingly popular post-Kohn–Sham …