QMCPACK: an open source ab initio quantum Monte Carlo package for the electronic structure of atoms, molecules and solids
QMCPACK is an open source quantum Monte Carlo package for ab initio electronic
structure calculations. It supports calculations of metallic and insulating solids, molecules …
structure calculations. It supports calculations of metallic and insulating solids, molecules …
Variational and diffusion quantum Monte Carlo calculations with the CASINO code
RJ Needs, MD Towler, ND Drummond… - The Journal of …, 2020 - pubs.aip.org
We present an overview of the variational and diffusion quantum Monte Carlo methods as
implemented in the casino program. We particularly focus on developments made in the last …
implemented in the casino program. We particularly focus on developments made in the last …
Machine learning diffusion monte carlo forces
Diffusion Monte Carlo (DMC) is one of the most accurate techniques available for calculating
the electronic properties of molecules and materials, yet it often remains a challenge to …
the electronic properties of molecules and materials, yet it often remains a challenge to …
[HTML][HTML] A new generation of effective core potentials from correlated and spin–orbit calculations: Selected heavy elements
We introduce new correlation consistent effective core potentials (ccECPs) for the elements
I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s, and 6p valence spaces. These ccECPs are …
I, Te, Bi, Ag, Au, Pd, Ir, Mo, and W with 4d, 5d, 6s, and 6p valence spaces. These ccECPs are …
Calculation of the energies of the multideterminant states of the nitrogen vacancy center in diamond with quantum Monte Carlo
KA Simula, I Makkonen - Physical Review B, 2023 - APS
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 …
technology. They have spin states that are initializable, readable, robust, and can be …
Speeding up ab initio diffusion Monte Carlo simulations by a smart lattice regularization
One of the most significant drawbacks of the all-electron ab initio diffusion Monte Carlo
(DMC) is that its computational cost drastically increases with the atomic number (Z), which …
(DMC) is that its computational cost drastically increases with the atomic number (Z), which …
Toward quantum Monte Carlo forces on heavier ions: Scaling properties
Quantum Monte Carlo (QMC) forces have been studied extensively in recent decades
because of their importance with spectroscopic observables and geometry optimization …
because of their importance with spectroscopic observables and geometry optimization …
[HTML][HTML] Quantum Monte Carlo with variable spins
We investigate the inclusion of variable spins in electronic structure quantum Monte Carlo,
with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions …
with a focus on diffusion Monte Carlo with Hamiltonians that include spin-orbit interactions …
Towards improved property prediction of two-dimensional (2D) materials using many-body Quantum Monte Carlo methods
The field of two-dimensional (2D) materials has grown dramatically in the last two decades.
2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean …
2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean …
Accurate electron affinity of Pb and isotope shifts of binding energies of Pb−
X Chen, C Ning - The Journal of Chemical Physics, 2016 - pubs.aip.org
Lead (Pb) was the last element of the group IVA whose electron affinity had a low accuracy
around 10 meV before the present work. This was due to the generic threshold …
around 10 meV before the present work. This was due to the generic threshold …