11 pages, 5 figuresWe develop a method for calculating the fundamental electronic gap of semiconductors and insulators using grand canonical Quantum Monte Carlo simulations. We discuss the origin of the bias introduced by supercell calculations of finite size and show how to correct the leading and subleading finite size errors either based on observables accessible in the finite-sized simulations or from DFT calculations. Our procedure is applied to solid molecular hydrogen and compared to experiment for carbon and silicon crystals
We show how lattice Quantum Monte Carlo simulations can be used to calculate electronic properties o...
5 pages, 5 figures, to appear on PRLInternational audienceWe study the gap closure with pressure of ...
Funding Information: We acknowledge the generous computational resources provided by CSC (Finnish IT...
11 pages, 5 figures; supplemental materials 21 pagesInternational audienceWe develop a method for ca...
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps ...
Analyzing electronic properties of semiconductors in high accuracy is necessary for optoelectronic d...
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely within dens...
Materials with optimized band gap are needed in many specialized applications. In this work, we demo...
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely within dens...
A novel nonempirical scaling correction method is developed to tackle the challenge of band gap pred...
This thesis is concerned with the development and application of quantum Monte Carlo (QMC) methods f...
The following article gives a brief introduction to quantum chemistry and its application to the pre...
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hyd...
We present an approach to studying optical band gaps in real solids in which quantum Monte Carl...
An efficient method for the prediction of fundamental band gaps in solids using density functional t...
We show how lattice Quantum Monte Carlo simulations can be used to calculate electronic properties o...
5 pages, 5 figures, to appear on PRLInternational audienceWe study the gap closure with pressure of ...
Funding Information: We acknowledge the generous computational resources provided by CSC (Finnish IT...
11 pages, 5 figures; supplemental materials 21 pagesInternational audienceWe develop a method for ca...
We review the use of continuum quantum Monte Carlo (QMC) methods for the calculation of energy gaps ...
Analyzing electronic properties of semiconductors in high accuracy is necessary for optoelectronic d...
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely within dens...
Materials with optimized band gap are needed in many specialized applications. In this work, we demo...
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely within dens...
A novel nonempirical scaling correction method is developed to tackle the challenge of band gap pred...
This thesis is concerned with the development and application of quantum Monte Carlo (QMC) methods f...
The following article gives a brief introduction to quantum chemistry and its application to the pre...
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hyd...
We present an approach to studying optical band gaps in real solids in which quantum Monte Carl...
An efficient method for the prediction of fundamental band gaps in solids using density functional t...
We show how lattice Quantum Monte Carlo simulations can be used to calculate electronic properties o...
5 pages, 5 figures, to appear on PRLInternational audienceWe study the gap closure with pressure of ...
Funding Information: We acknowledge the generous computational resources provided by CSC (Finnish IT...