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physics.comp-ph2023★ 12 cited
Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo
Kristoffer Simula, Ilja Makkonen
Certain point defects in solids can efficiently be used as qubits for applications in quantum technology. They have spin states that are initializable, readable, robust, and can be…
physics.comp-ph2014★ 105 cited
Orbital-Free Density Functional Theory Implementation with the Projector Augmented-Wave Method
J. Lehtomäki, I. Makkonen, M. A. Caro +2
We present a computational scheme for orbital-free density functional theory (OFDFT) that simultaneously provides access to all-electron values and preserves the OFDFT linear scali…