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PySCF: the Python‐based simulations of chemistry framework
Python‐based simulations of chemistry framework (PySCF) is a general‐purpose electronic
structure platform designed from the ground up to emphasize code simplicity, so as to …
structure platform designed from the ground up to emphasize code simplicity, so as to …
Silica surface features and their role in the adsorption of biomolecules: computational modeling and experiments
There are many reasons to report on silica interacting with biomolecules. The most obvious
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
one is that on the Earth's crust, oxygen and silicon are the most abundant atomic species …
CRYSTAL14: A program for the ab initio investigation of crystalline solids
R Dovesi, R Orlando, A Erba, CM Zicovich‐Wilson… - 2014 - Wiley Online Library
The capabilities of the Crystal14 program are presented, and the improvements made with
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …
respect to the previous Crystal09 version discussed. Crystal14 is an ab initio code that uses …
An efficient and near linear scaling pair natural orbital based local coupled cluster method
An efficient and near linear scaling pair natural orbital based local coupled cluster method | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Magnetic interactions in molecules and highly correlated materials: physical content, analytical derivation, and rigorous extraction of magnetic Hamiltonians
Magnetism is a phenomenon that has always captured the imagination of humans. Its
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
discovery in the western world is attributed to the ancient Greek civilization. More than 2500 …
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy
Computation of lattice energies to an accuracy sufficient to distinguish polymorphs is a
fundamental bottleneck in crystal structure prediction. For the lattice energy of the …
fundamental bottleneck in crystal structure prediction. For the lattice energy of the …
Coupled cluster theory in materials science
The workhorse method of computational materials science is undeniably the density
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …
functional theory (DFT) in the Kohn-Sham framework of approximate exchange and …
Perspectives on molecular simulation of clathrate hydrates: Progress, prospects and challenges
In this review, the intriguing properties of clathrate hydrates shall be discussed, as well as
their environmental impact and prospects for energy exploitation in industry. In particular, the …
their environmental impact and prospects for energy exploitation in industry. In particular, the …
Periodic Local Coupled-Cluster Theory for Insulators and Metals
We describe the implementation details of periodic local coupled-cluster theory with single
and double excitations (CCSD) and perturbative triple excitations [CCSD (T)] using local …
and double excitations (CCSD) and perturbative triple excitations [CCSD (T)] using local …
A shortcut to the thermodynamic limit for quantum many-body calculations of metals
Computationally efficient and accurate quantum mechanical approximations to solve the
many-electron Schrödinger equation are crucial for computational materials science …
many-electron Schrödinger equation are crucial for computational materials science …