13 citations · 35 across the 4 of their papers we have counts for
6 papers
From Wavefunction Sign Structure to Static Correlation
Matúš Dubecký
A variational nodal partition of the correlation energy is introduced, , relative to a chosen mean-field correlation baseline a…
Fractional charge by fixed-node diffusion Monte Carlo
Matej Ditte, Matus Dubecky
Fixed-node diffusion Monte Carlo (FNDMC) is a stochastic quantum many-body method that has a great potential in electronic structure theory. We examine how FNDMC satisfies exact co…
Bias Cancellation in One-Determinant Fixed-Node Diffusion Monte Carlo: Insights from Fermionic Occupation Numbers
Matúš Dubecký
Accuracy of the fixed-node diffusion Monte Carlo (FN-DMC) depends on the node location of the best available trial state . The practical FN-DMC approaches available for large…
Noncovalent Interactions by QMC: Speedup by One-Particle Basis-Set Size Reduction
Matúš Dubecký
While it is empirically accepted that the fixed-node diffusion Monte-Carlo (FN-DMC) depends only weakly on the size of the one-particle basis sets used to expand its guiding functi…
The Work Functions of Au/Mg Decorated Au(100), Mg(001), and AuMg Alloy Surfaces: A Theoretical Study
Matúš Dubecký, František Dubecký
A plane-wave density functional theory is used to predict the work functions of Au/Mg decorated Au(100), Mg(001), and stochiometric AuMg alloy surfaces. We find, that irrespective…
Quantum Monte Carlo for Noncovalent Interactions: An Efficient Protocol Attaining Benchmark Accuracy
Matúš Dubecký, René Derian, Petr Jurečka +3
Reliable theoretical predictions of noncovalent interaction energies, which are important e.g. in drug-design and hydrogen-storage applications, belong to longstanding challenges o…