Neuhauser Group

UCLA Department of Chemistry and Biochemistry

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• StochasticGW

Selected recent publications

A GW approach that gives accurate charging energies for very large molecules and clusters (thousands of electrons and more, scaling linearly with system size due to the use of stochastic algorithms) [PDF]

A linear-scaling embedded-fragment stochastic approach to the densities and energies of large molecules (thousands of electrons or more). The method is non-approximate, and its new, embedded-fragment version uses very few stochastic orbitals (tens to few hundred orbitals regarless of system size) since the stochastic averaging only needs to model the small difference between the true (unbknown) density and the sum of fragment densities. [PDF]

Welcome to the Neuhauser research group homepage

Research focus

We are interested developing and formulating stochastic quantum chemistry methods.

• Stochastic Density Functional Theory
• Stochastic Time-Dependent Density Functional Theory
• Stochastic GW Approximation

We apply out stochastic methods to calculate physical properties of large extended condense phase systems such as:

• Band Gap Evolution in Bent Phosphorene Sheets
• Optical Properties of Large Phosphorene Sheets
• P-nitroaniline Embedded in Water