The CASTEP Story. Mike Payne. Cavendish Laboratory University of Cambridge
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1 The CASTEP Story Mike Payne Cavendish Laboratory University of Cambridge
2 Outline of Talk 1. The foundations of quantum mechanics. 2. The unfulfilled promise. 3. The new dawn. i. Density functional theory. ii. Total energy calculations. iii. Applications. 4. New CASTEP. i. The Developers Group. ii. Code structure. iii. Linear response. 5. More applications.
3 Schrödinger (1926)
4 The Formulation of Quantum Mechanics ( ) V p p p m E z y x = Introduce wavefunction, ψ, replace classical coordinates by quantum mechanical operators ψ ψ ψ ψ ψ V z y x m t i = h h This is the Schrödinger equation. x i p x h
5 The Goal of First Principles Calculations Atomic Numbers Solve the quantum mechanical equations for the electrons Predict physical and chemical properties of systems
6 For the first 50 years of quantum mechanics, virtually every solution was for single particles. YET It was claimed that the Schrödinger equation explained all of chemistry, biology, materials science, geology (and low energy physics)!!!!!
7 Potential Energy Surfaces From J.M. McBridge, Potential Energy Surfaces for Structure and Dynamics, Yale University, 2001:
8 Heterostructure Band Offsets Electrical Properties of Modulation-Doped InAs Quantum-Well Heterostructures PhD Thesis Rys Jaszek October 1997 Interdisciplinary Research Centre for Semiconductor Materials, Imperial College,London.
9
10
11 Density Functional Theory 1964 Hohenberg-Kohn theorem - foundation of density functional theory Kohn-Sham equations - practical method for applying density functional theory. THEN (virtually) NOTHING until
12 Development of DFT/PW/PS Calculations 1981 First DFT/PW/PS calculations for atomistic systems Car-Parrinello method Conjugate gradients techniques Implementation on parallel computers Chemists begin to adopt DFT - useful GGAs Residual minimisation, DIIS, density mixing Nobel prize for chemistry awarded to Walter Kohn.
13 CASTEP Capabilities 1. Really can do the whole periodic table and hundreds of atoms of any species. 2. Structural optimisation. 3. Can perform some sampling of phase space. 4. Wide range of scientific questions can be addressed. 5. Easy access to the technology.
14 AFM Atomic Resolution in Non-Contact Atomic Force Microscopy:Si(111)-7x7 STM faulted half unfaulted half 12 adatoms 6 rest atoms F.J. Giessibl, Science 267, 68 (1995) corner hole dimers
15 FM-AFM: Contrast Sources f 2A d D V(z) E D d D+2A
16 Role of SR Covalent Bonding Interactions? R. Perez et al, PRL 78, 678 (1997)
17 Diffusion of Al adatom on Al(001) Hop over bridge site Exchange mechanism (Feibelman)
18
19 Simulation of Grain Boundary Sliding G.P. Francis C. Molteni
20 Types of Grain Boundary θ θ Twist boundary Tilt boundary
![Low Energy Σ=5 [001] Twist](/docs-images/94/118938549/images/21-0.jpg "Grain Boundary in")
21 Low Energy Σ=5 [001] Twist Grain Boundary in Germanium
22 Energy v Displacement Curve
23 Typical Rebonding Event
24 Electronic Density of States Tight-binding calculations Before rebonding After rebonding
25 Extension to Finite Temperature
26 Calculation of Barrier Height
27 Macroscopic Stress-Strain Rate- Temperature Constitutive Relation Sliding velocity 1 m/s 10-2 m/s 10-4 m/s 10-6 m/s This is the frictional force!
28 BUT
29 Old CASTEP A mature code Fully featured Excellent track record of results Dr. Matthew D. Segall University of Cambridge
30 Old CASTEP Developed by many researchers... over many years Not parallel from the start The result of the fusion of many codes or fractions of codes Dr. Matthew D. Segall University of Cambridge
31 Why is this a problem? Started as Fortran 77 Dynamic memory allocation required integration with C not good for portability introduction of new arrays not straightforward Much code duplication Very unclear structure Dr. Matthew D. Segall University of Cambridge
32 It became a big problem Further development frustrated Impossible for new students to get to master reduces the pool of developers Dr. Matthew D. Segall University of Cambridge
33 And so... a group of motivated young researchers with an ideal complement of skills and experience supported by the UK electronic structure community embarked on the writing of a modern fully featured electronic structure code Dr. Matthew D. Segall University of Cambridge
34 The CDG Stewart Clark, Durham University Phil Hasnip, Cambridge University Phil Lindan, University of Kent Chris Pickard, Cambridge University Matt Probert, University of York Matt Segall, Camitro/Cambridge Uni. Keith Refson, CLRC Rutherford Laboratory Dr. Matthew D. Segall University of Cambridge
35 CASTEP Technology in the New Millennium Dr. Matthew D. Segall Matthew Segall Theory of Condensed Matter Group University of Cambridge. University of Cambridge
36 New CASTEP: Goals A plane wave pseudopotential code that is: Easy to maintain Easy to develop Portable Efficient These goals are sometimes conflicting, therefore a compromise must be found Dr. Matthew D. Segall University of Cambridge
37 Code Structure Functional Modules The Physics High-level Fundamental Modules The building blocks Define types and operations Utility Modules Machine-dependent Low-level algorithms
38 Functional Modules
39 Conclusion New, modern code Portable Easy to develop Efficient New features Developed by academic CASTEP Developers Group Bright future, many new features Dr. Matthew D. Segall University of Cambridge
40
41 Crystals ex-nihilo (Chris Pickard) One of the continuing scandals in the physical sciences is that it remains in general impossible to predict the structure of even the simplest crystalline solids from a knowledge of their chemical composition. J. Maddox Nature 335, 201(1988) A simple recipe 1. Make a random unit cell 2. Throw a given number of atoms, of given type into the unit cell 3. Relax carefully under quantum mechanical forces and stress 4. Repeat 5. Look for lowest enthalpy or most interesting structure C. J. Pickard and R. J. Needs, High-pressure phases of silane, Physical Review Letters, 97, 45504, 2006 C. J. Pickard and R. J. Needs, Structure of phase III of hydrogen, Nature Physics, 3, (2007)
42 Plane waves allow fast algorithm development. When this is combined with a modular program built from a full specification document adding new functionality should be fast, efficient (many operations will be available already) and as painless as possible. CASTEP is ideal for developing new functionality, for studying novel problems and for taking to new scientific fields.
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