1.2k citations · 3.4k across the 33 of their papers we have counts for
12 papers · 1 filter
The Electronic Structure of the Hydrogen Molecule: A Tutorial Exercise in Classical and Quantum Computation
Vincent Graves, Christoph Sünderhauf, Nick S. Blunt +2
In this educational paper, we will discuss calculations on the hydrogen molecule both on classical and quantum computers. In the former case, we will discuss the calculation of mol…
Measuring Electron Correlation. The Impact of Symmetry and Orbital Transformations
Róbert Izsák, Aleksei V Ivanov, Nick S. Blunt +2
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We the…
A perspective on the current state-of-the-art of quantum computing for drug discovery applications
Nick S. Blunt, Joan Camps, Ophelia Crawford +9
Computational chemistry is an essential tool in the pharmaceutical industry. Quantum computing is a fast evolving technology that promises to completely shift the computational cap…
Quantum Computing in Pharma: A Multilayer Embedding Approach for Near Future Applications
Robert Izsak, Christoph Riplinger, Nick S. Blunt +6
Quantum computers are special purpose machines that are expected to be particularly useful in simulating strongly correlated chemical systems. The quantum computer excels at treati…
Fixed and partial-node approximations in Slater determinant space for molecules
Nick S. Blunt
We present a study of fixed and partial-node approximations in Slater determinant basis sets, using full configuration interaction quantum Monte Carlo (FCIQMC) to perform sampling.…
Efficient multireference perturbation theory without high-order reduced density matrices
Nick S. Blunt, Ankit Mahajan, Sandeep Sharma
We present a stochastic approach to perform strongly contracted n-electron valence state perturbation theory (SC-NEVPT), which only requires one- and two-body reduced density matri…
Recent developments in the PySCF program package
Qiming Sun, Xing Zhang, Samragni Banerjee +46
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the developmen…
Multireference configuration interaction and perturbation theory without reduced density matrices
Ankit Mahajan, Nick S. Blunt, Iliya Sabzevari +1
The computationally expensive evaluation and storage of high-rank reduced density matrices (RDMs) has been the bottleneck in the calculation of dynamic correlation for multireferen…
A hybrid approach to extending selected configuration interaction and full configuration interaction quantum Monte Carlo
Nick S. Blunt
We present an approach to combining selected configuration interaction (SCI) and initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the current i-FCIQMC sc…
Preconditioning and perturbative estimators in full configuration interaction quantum Monte Carlo
Nick S. Blunt, Alex J. W. Thom, Charles J. C. Scott
We propose the use of preconditioning in FCIQMC which, in combination with perturbative estimators, greatly increases the efficiency of the algorithm. The use of preconditioning al…
An efficient and accurate perturbative correction to initiator full configuration interaction quantum Monte Carlo
Nick S. Blunt
We present a perturbative correction within initiator full configuration interaction quantum Monte Carlo (i-FCIQMC). In the existing i-FCIQMC algorithm, a significant number of spa…
Charge-transfer excited states: Seeking a balanced and efficient wave function ansatz in variational Monte Carlo
N. S. Blunt, Eric Neuscamman
We present a simple and efficient wave function ansatz for the treatment of excited charge-transfer states in real-space quantum Monte Carlo methods. Using the recently-introduced…