Accelerating the convergence of exact diagonalization with the transcorrelated method: Quantum gas in one dimension with contact interactions

Péter Jeszenszki, Hongjun Luo, Ali Alavi +1

Explicitly correlated plane waves: Accelerating convergence in periodic wavefunction expansions

Andreas Grüneis, James J. Shepherd, Ali Alavi +2

An explicitly correlated approach to basis set incompleteness in Full Configuration Interaction Quantum Monte Carlo

George H. Booth, Deidre Cleland, Ali Alavi +1

Investigation of the Full Configuration Interaction Quantum Monte Carlo Method Using Homogeneous Electron Gas Models

James J. Shepherd, George H. Booth, Ali Alavi

Are smooth pseudopotentials a good choice for representing short-range interactions?

Péter Jeszenszki, Ali Alavi, Joachim Brand

Combining internally contracted states and matrix product states to perform multireference perturbation theory

Sandeep Sharma, Gerald Knizia, Sheng Guo +1

Multireference linearized Coupled Cluster theory for strongly correlated systems using Matrix Product States

Sandeep Sharma, Ali Alavi

Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu$^{2+}$ complexes

Emmanuel Giner, David Tew, Yann Garniron +1

Semistochastic Heat-bath Configuration Interaction method: selected configuration interaction with semistochastic perturbation theory

Sandeep Sharma, Adam Holmes, Guillaume Jeanmairet +2

An excited-state approach within full configuration interaction quantum Monte Carlo

N. S. Blunt, Simon D. Smart, George H. Booth +1

A Full Configuration Interaction Perspective on the Homogeneous Electron Gas

James J. Shepherd, George Booth, Andreas Grüneis +1

Analytic nuclear forces and molecular properties from full configuration interaction quantum Monte Carlo

Robert E. Thomas, Daniel Opalka, Catherine Overy +3

Understanding the mechanism stabilizing intermediate spin states in Fe(II)-Porphyrin

Giovanni Li Manni, Ali Alavi

Combining the Transcorrelated method with Full Configuration Interaction Quantum Monte Carlo: application to the homogeneous electron gas

Hongjun Luo, Ali Alavi

Unbiased Reduced Density Matrices and Electronic Properties from Full Configuration Interaction Quantum Monte Carlo

Catherine Overy, George H. Booth, N. S. Blunt +3

Correlation energies of the high-density spin-polarized electron gas to meV accuracy

Michele Ruggeri, Pablo López Ríos, Ali Alavi

Stochastic multi-configurational self-consistent field theory

Robert E. Thomas, Qiming Sun, Ali Alavi +1

Stochastic multi-reference perturbation theory with application to linearized coupled cluster method

Guillaume Jeanmairet, Sandeep Sharma, Ali Alavi

Full configuration interaction quantum Monte Carlo benchmark and multireference coupled cluster studies of tetramethyleneethane diradical

Libor Veis, Andrej Antalík, Örs Legeza +2

Semi-stochastic full configuration interaction quantum Monte Carlo: developments and application

N. S. Blunt, Simon D. Smart, J. A. F. Kersten +3

Dispersion interactions between semiconducting wires

Alston J. Misquitta, James Spencer, Anthony J. Stone +1

Assessment of Multireference Approaches to Explicitly Correlated Full Configuration Interaction Quantum Monte Carlo

Jennifer Kersten, George H. Booth, Ali Alavi

New superexchange paths due to breathing-enhanced hopping in corner-sharing cuprates

Nikolay A. Bogdanov, Giovanni Li Manni, Sandeep Sharma +2

Emergence of Critical Phenomena in Full Configuration Interaction Quantum Monte Carlo

James J. Shepherd, Lauretta R. Schwarz, Robert E. Thomas +3

Convergence of many-body wavefunction expansions using a plane wave basis: from the homogeneous electron gas to the solid state

James J. Shepherd, Andreas Grüneis, George H. Booth +2

Equilibrium and adhesion of Nb/sapphire: the effect of oxygen partial pressure

Iskander G. Batirev, Ali Alavi, Michael W. Finnis

Non-linear biases, stochastically-sampled effective Hamiltonians and spectral functions in quantum Monte Carlo methods

Nick S. Blunt, Ali Alavi, George H. Booth

Time propagation and spectroscopy of Fermionic systems using a stochastic technique

Kai Guther, Werner Dobrautz, Olle Gunnarsson +1

Linear-scaling and parallelizable algorithms for stochastic quantum chemistry

George H. Booth, Simon D. Smart, Ali Alavi

Krylov-projected quantum Monte Carlo

N. S. Blunt, Ali Alavi, George H. Booth

Density matrices in full configuration interaction quantum Monte Carlo: Excited states, transition dipole moments and parallel distribution

N. S. Blunt, George H. Booth, Ali Alavi

Compact numerical solutions to the two-dimensional repulsive Hubbard model obtained via non-unitary similarity transformations

Werner Dobrautz, Hongjun Luo, Ali Alavi

The paper applies a Gutzwiller‑based non‑unitary similarity transformation to the 2D repulsive Hubbard model, yielding a compact non‑Hermitian Hamiltonian whose right eigenvectors…

Similarity transformation of the electronic Schrödinger equation via Jastrow factorisation

Aron J. Cohen, Hongjun Luo, Kai Guther +3

The paper derives a similarity‑transformed, non‑Hermitian effective Hamiltonian using Jastrow‑factorised wavefunctions and solves it with stochastic configuration interaction, achi…