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Brief presentations of some QMC projects
Some current projects:
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Excitonic systems
Our previous QMC work has included the following applications:
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Electronic excited states of molecules and solids
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Energies of small carbon clusters near the crossover to fullerene stability
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Cohesive energies of crystals
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Formation energies of self-interstitial defects in silicon
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Energies of three-dimensional Wigner crystals
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Phase diagrams of electron-hole systems
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Optical and chemical properties of hydrogen-terminated carbon nanoparticles
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The equation of state of neon
Our developments of QMC methods have included:
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A new variance minimization scheme for optimizing Jastrow factors
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A scheme for adding electron-nucleus cusps to Gaussian orbitals
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Development of smooth relativistic Hartree-Fock pseudopotentials for H to Ba and Lu to Hg
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A new Jastrow correlation factor for atoms, molecules, and solids
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A new method for reducing Coulomb finite-size effects in quasi-2d systems
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A new method for reducing Coulomb finite-size effects in 3d systems
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Development of many-electron trial functions using the inhomogeneous RPA
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Using the "special k-points" method in QMC calculations
Useful websites in TCM
TCM
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CASTEP
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ONETEP
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CRYSTAL
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ESDG
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Library
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Coffee Library
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TCM Films
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