55 citations · 157 across the 9 of their papers we have counts for
9 papers
Deterministic Optimisation of Jastrow Factors
Maria-Andreea Filip, Evelin M. C. Christlmaier, J. Philip Haupt +3
Highly flexible Jastrow factors have found significant use in stochastic electronic structure methods such as variational Monte Carlo (VMC) and diffusion Monte Carlo, as well as in…
Ab Initio Transcorrelated Method enabling accurate Quantum Chemistry on near-term Quantum Hardware
Werner Dobrautz, Igor O. Sokolov, Ke Liao +4
Quantum computing is emerging as a new computational paradigm with the potential to transform several research fields, including quantum chemistry. However, current hardware limita…
Density Matrix Renormalization Group for Transcorrelated Hamiltonians: Ground and Excited States in \emph{ab initio} Systems
Ke Liao, Huanchen Zhai, Evelin Martine Christlmaier +4
We present the theory of a density matrix renormalization group (DMRG) algorithm which can solve for both the ground and excited states of non-Hermitian transcorrelated Hamiltonian…
Correlation energies of the high-density spin-polarized electron gas to meV accuracy
Michele Ruggeri, Pablo López Ríos, Ali Alavi
We present a novel combination of quantum Monte Carlo methods and a finite size extrapolation framework with which we calculate the thermodynamic limit of the exact correlation ene…
Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values
Pablo López Ríos, Bartomeu Monserrat, Richard J. Needs
The thermal lines method for the evaluation of vibrational expectation values of electronic observables [B. Monserrat, Phys. Rev. B 93, 014302 (2016)] was recently proposed as a ph…
Energetics of H clusters from density functional and coupled cluster theories
J. R. Trail, P. López Ríos, R. J. Needs
We use coupled-cluster quantum chemical methods to calculate the energetics of molecular clusters cut out of periodic molecular hydrogen structures that model observed phases of so…
Quantum Monte Carlo study of the energetics of the rutile, anatase, brookite, and columbite TiO polymorphs
John Trail, Bartomeu Monserrat, Pablo López Ríos +2
The relative energies of the low-pressure rutile, anatase, and brookite polymorphs and the high-pressure columbite polymorph of TiO have been calculated as a function of temper…
High-fidelity pseudopotentials for the contact interaction
P. O. Bugnion, P. López Ríos, R. J. Needs +1
The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when…
Quantum Monte Carlo for minerals at high pressure: Phase stability, equations of state, and elasticity of silica
K. P. Driver, R. E. Cohen, Zhigang Wu +5
Silica is an abundant component of the Earth whose crystalline polymorphs play key roles in its structure and dynamics. As the simplest silicates, understanding pure silica is a pr…