Computational Methods for Material Properties

Research in this cluster concentrates on computational techniques used to calculate the properties of materials. This includes state equations, gradient approximations, and development of relevant computational tools.

computational methods
material properties
calculations
gradient approximation
modeling tools

76,838 papers

Parent topic: Quantum Materials and Dynamics

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Papers Over Time

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Top Papers

Equation Of State Calculations By Fast Computing Machines

1953 · 27,972 citations

Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)]

1997 · 12,583 citations

PhysioBank, PhysioToolkit, And PhysioNet

2000 · 10,642 citations

First Principles Methods Using CASTEP

2005 · 10,475 citations

First-principles Simulation: Ideas, Illustrations And The CASTEP Code

2002 · 8,058 citations

Statistical-Mechanical Theory Of Irreversible Processes. I. General Theory And Simple Applications To Magnetic And Conduction Problems

1957 · 7,790 citations

A New Integral Equation Formalism For The Polarizable Continuum Model: Theoretical Background And Applications To Isotropic And Anisotropic Dielectrics

1997 · 6,058 citations

Advanced Capabilities For Materials Modelling With Quantum ESPRESSO

2017 · 5,350 citations

New Method For Calculating The One-Particle Green's Function With Application To The Electron-Gas Problem

1965 · 4,756 citations

Simplified LCAO Method For The Periodic Potential Problem

1954 · 4,668 citations

Theory Of The Scanning Tunneling Microscope

1985 · 3,872 citations

First-principles Computation Of Material Properties: The ABINIT Software Project

2002 · 2,779 citations

Motion Of Electrons And Holes In Perturbed Periodic Fields

1955 · 2,743 citations

Physics And Applications Of The Josephson Effect

1982 · 2,605 citations

Efficient, Multiple-Range Random Walk Algorithm To Calculate The Density Of States

2001 · 2,503 citations

Gaussian Basis Sets For Use In Correlated Molecular Calculations. IV. Calculation Of Static Electrical Response Properties

1994 · 2,376 citations

Shot Noise In Mesoscopic Conductors

2000 · 2,318 citations

Theory Of The Photoacoustic Effect With Solids

1976 · 2,259 citations

Theory And Application For The Scanning Tunneling Microscope

1983 · 2,234 citations

Physical Content Of The Exact Kohn-Sham Orbital Energies: Band Gaps And Derivative Discontinuities

1983 · 2,187 citations