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[HTML][HTML] NECI: N-Electron Configuration Interaction with an emphasis on state-of-the-art stochastic methods
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …
Quantum Monte Carlo (FCIQMC) algorithm, a method based on a stochastic application of …
Stochastic multiconfigurational self-consistent field theory
The multiconfigurational self-consistent field theory is considered the standard starting point
for almost all multireference approaches required for strongly correlated molecular …
for almost all multireference approaches required for strongly correlated molecular …
An excited-state approach within full configuration interaction quantum Monte Carlo
We present a new approach to calculate excited states with the full configuration interaction
quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure …
quantum Monte Carlo (FCIQMC) method. The approach uses a Gram-Schmidt procedure …
Unbiased reduced density matrices and electronic properties from full configuration interaction quantum Monte Carlo
Properties that are necessarily formulated within pure (symmetric) expectation values are
difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to …
difficult to calculate for projector quantum Monte Carlo approaches, but are critical in order to …
The shape of full configuration interaction to come
We present a Perspective on what the future holds for full configuration interaction (FCI)
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
theory, with an emphasis on conceptual rather than technical details. Upon revisiting the …
[HTML][HTML] Ab initio quantum Monte Carlo simulation of the warm dense electron gas
Warm dense matter is one of the most active frontiers in plasma physics due to its relevance
for dense astrophysical objects and for novel laboratory experiments in which matter is …
for dense astrophysical objects and for novel laboratory experiments in which matter is …
[HTML][HTML] Interaction picture density matrix quantum Monte Carlo
The recently developed density matrix quantum Monte Carlo (DMQMC) algorithm
stochastically samples the N-body thermal density matrix and hence provides access to …
stochastically samples the N-body thermal density matrix and hence provides access to …
Krylov-projected quantum Monte Carlo method
We present an approach to the calculation of arbitrary spectral, thermal, and excited state
properties within the full configuration interaction quzantum Monte Carlo framework. This is …
properties within the full configuration interaction quzantum Monte Carlo framework. This is …
Driven-dissipative quantum Monte Carlo method for open quantum systems
We develop a real-time full configuration-interaction quantum Monte Carlo approach to
model driven-dissipative open quantum systems with Markovian system-bath coupling. The …
model driven-dissipative open quantum systems with Markovian system-bath coupling. The …
Developments in stochastic coupled cluster theory: The initiator approximation and application to the uniform electron gas
We describe further details of the stochastic coupled cluster method and a diagnostic of such
calculations, the shoulder height, akin to the plateau found in full configuration interaction …
calculations, the shoulder height, akin to the plateau found in full configuration interaction …