9 citations · 20 across the 14 of their papers we have counts for
16 papers
Ab Initio Approach for Quantum Magnets with Coupled Cluster and Transcorrelation
Kristoffer Simula, Nikolay A. Bogdanov, Olle Gunnarsson +2
The nearest-neighbour exchange coupling is the simplest ingredient of model Hamiltonians used to understand magnetism in real materials. Nevertheless, its ab initio determina…
First application of the transcorrelated method to noncovalent interactions: The A24 dataset
Johannes Hauskrecht, Stephanie Lambie, Evelin Martine Corvid Christlmaier +3
We present the first application of transcorrelated (TC) coupled-cluster (CC) theory to noncovalent interactions within the xTC approximation. The method is assessed for the A24 da…
Compression of virtual spaces in transcorrelated methods via singular value decomposition: application to the G2 set
Yifan Cheng, Kristoffer Simula, Johannes Hauskrecht +3
We introduce a new singular-value-decomposition-based scheme for constructing small virtual spaces out of large basis sets for transcorrelated (TC) calculations, termed SVD-TC. Thi…
Interpolative Separable Density-Fitting for Transcorrelated Hamiltonians
Ke Liao, Yifan Cheng, Werner Dobrautz +2
The transcorrelated (TC) method dramatically accelerates the convergence of correlated calculations toward the complete-basis-set (CBS) limit by folding a Jastrow correlator into t…
Full configuration interaction quantum Monte Carlo for accurate nuclear structure calculations: algorithms and calculation details
Rongzhe Hu, Furong Xu, Baishan Hu +1
Full configuration interaction quantum Monte Carlo (FCIQMC) is a stochastic many-body solver that has been widely applied to electronic, molecular, and condensed-matter systems. In…
An Additive Reference Correction Scheme for the Transcorrelated Method
Johannes Hauskrecht, Kristoffer Simula, Yifan Cheng +3
We introduce an additive reference correction for the transcorrelated (TC) method and its three-body mean-field approximation (xTC), to improve energy differences computed in small…
Full Configuration Interaction Quantum Monte Carlo for Accurate Nuclear Structure Calculations
Rongzhe Hu, Furong Xu, Baishan Hu +1
We introduce novel full configuration interaction quantum Monte Carlo (FCIQMC) as an accurate many-body solver for nuclear structure calculations. This stochas…
A Transcorrelated Wave-Function Framework for Solids: An Application to Bulk and Defected Silicon
Kristoffer Simula, Johannes Hauskrecht, Evelin Martine Corvid Christlmaier +4
Accurate wave-function descriptions of pristine and defected solids remain challenging due to the simultaneous presence of finite-size, basis-set, and correlation errors. While emb…
Modular Construction of Jastrow Factors for the Transcorrelated Method
J. Philip Haupt, Maria-Andreea Filip, Evelin Martine Corvid Christlmaier +3
In this work, we explore the reuse of terms in the Jastrow factor between systems for use in the transcorrelated method, to reduce the number of optimisable parameters for a given…
Transcorrelated Theory for Transition Metal Atoms
Kristoffer Simula, Maria-Andreea Filip, Ali Alavi
We benchmark ionisation and excitation energies of transition-metal atoms Sc-Zn with a transcorrelated Hamiltonian combined with pseudopotentials. The similarity transformed Hamilt…
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…
Transcorrelated Methods for Multireference Problems
J. Philip Haupt, Evelin M. C. Christlmaier, Pablo López Ríos +3
We apply the transcorrelated method to problems of multireference character. For this, we show that the choice of reference wavefunction during the Jastrow optimisation procedure i…
Transcorrelated Theory with Pseudopotentials
Kristoffer Simula, Evelin Martine Corvid Christlmaier, Maria-Andreea Filip +4
The transcorrelated (TC) method performs a similarity transformation on the electronic Schrödinger equation via Jastrow factorization of the wave function. This has demonstrated si…
Transcorrelated Methods Applied to Second Row Elements
Maria-Andreea Filip, Pablo López Ríos, J. Philip Haupt +3
We explore the applicability of the transcorrelated method to the elements in the second row of the periodic table. We use transcorrelated Hamiltonians in conjunction with full con…
Aperiodic defects in periodic solids
Robert H. Lavroff, Daniel Kats, Lorenzo Maschio +4
To date, computational methods for modeling defects (vacancies, adsorbates, etc.) rely on periodic supercells in which the defect is far enough from its repeated image such that th…
Orbital optimisation in xTC transcorrelated methods
Daniel Kats, Evelin M. C. Christlmaier, Thomas Schraivogel +1
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative…