4.7 Article

Communication: Embedded fragment stochastic density functional theory

Related references

Note: Only part of the references are listed.
Review Chemistry, Multidisciplinary

Subsystem density-functional theory

Christoph R. Jacob et al.

WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2014)

Article Physics, Multidisciplinary

Self-Averaging Stochastic Kohn-Sham Density-Functional Theory

Roi Baer et al.

PHYSICAL REVIEW LETTERS (2013)

Article Materials Science, Biomaterials

MOLECULAR BIOLOGY AT THE QUANTUM LEVEL: CAN MODERN DENSITY FUNCTIONAL THEORY FORGE THE PATH?

Brian Kolb et al.

NANO LIFE (2012)

Article Chemistry, Physical

Kohn-Sham Density Functional Theory Electronic Structure Calculations with Linearly Scaling Computational Time and Memory Usage

Elias Rudberg et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2011)

Review Physics, Multidisciplinary

Computational studies of doped nanostructures

James R. Chelikowsky et al.

REPORTS ON PROGRESS IN PHYSICS (2011)

Article Chemistry, Physical

Exact nonadditive kinetic potentials for embedded density functional theory

Jason D. Goodpaster et al.

JOURNAL OF CHEMICAL PHYSICS (2010)

Article Optics

Partition density-functional theory

Peter Elliott et al.

PHYSICAL REVIEW A (2010)

Review Biochemistry & Molecular Biology

Recent developments of the quantum chemical cluster approach for modeling enzyme reactions

Per E. M. Siegbahn et al.

JOURNAL OF BIOLOGICAL INORGANIC CHEMISTRY (2009)

Article Materials Science, Multidisciplinary

Linear-scaling three-dimensional fragment method for large-scale electronic structure calculations

Lin-Wang Wang et al.

PHYSICAL REVIEW B (2008)

Article Computer Science, Interdisciplinary Applications

Order-N first-principles calculations with the CONQUEST code

M. J. Gillan et al.

COMPUTER PHYSICS COMMUNICATIONS (2007)

Article Chemistry, Physical

QM/MM: what have we learned, where are we, and where do we go from here?

Hai Lin et al.

THEORETICAL CHEMISTRY ACCOUNTS (2007)

Article Chemistry, Physical

Is the Ewald summation still necessary? Pairwise alternatives to the accepted standard for long-range electrostatics

Christopher J. Fennell et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

Article Physics, Condensed Matter

Using ONETEP for accurate and efficient O(N) density functional calculations

CK Skylaris et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2005)

Review Physics, Condensed Matter

Atomistic simulations of complex materials:: ground-state and excited-state properties

T Frauenheim et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2002)

Article Physics, Condensed Matter

The SIESTA method for ab initio order-N materials simulation

JM Soler et al.

JOURNAL OF PHYSICS-CONDENSED MATTER (2002)

Review Physics, Multidisciplinary

Phonons and related crystal properties from density-functional perturbation theory

S Baroni et al.

REVIEWS OF MODERN PHYSICS (2001)