Related papers: A truncated Davidson method for the efficient "che…
Accurate determination of electronic properties of correlated oxides remains a significant challenge for computational theory. Traditional Hubbard-corrected density functional theory (DFT+U) frequently encounters limitations in precisely…
We explore the use in quantum Monte Carlo (QMC) of trial wave functions consisting of a Jastrow factor multiplied by a truncated configuration-interaction (CI) expansion in Slater determinants obtained from a CI perturbatively selected…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
We demonstrate a method that merges the quantum filter diagonalization (QFD) approach for hybrid quantum/classical solution of the time-independent electronic Schr\"odinger equation with a low-rank double factorization (DF) approach for the…
We propose quantum-selected configuration interaction (QSCI), a class of hybrid quantum-classical algorithms for calculating the ground- and excited-state energies of many-electron Hamiltonians on noisy quantum devices. Suppose that an…
We suggest an efficient method to resolve electronic cusps in electronic structure calculations by using an effective transcorrelated Hamiltonian. This effective Hamiltonian takes a simple form for plane wave bases, containing up to…
Numerous numerical studies have shown that geminal-based methods are a promising direction to model strongly correlated systems with low computational costs. Several strategies have been introduced to capture the missing dynamical…
We extend the scope of full configuration interaction quantum Monte Carlo (FCIQMC) to be applied to coupled fermion-boson hamiltonians, alleviating the a priori truncation in boson occupation which is necessary for many other wave function…
We show how to perform accurate, nonperturbative and controlled calculations in quantum field theory in d dimensions. We use the Truncated Conformal Space Approach (TCSA), a Hamiltonian method which exploits the conformal structure of the…
We develop an iterative diagonalization scheme in solving a one-body self-consistent-field equation in the transcorrelated (TC) method using a plane-wave basis set. Non-Hermiticity in the TC method is well handled with a block-Davidson…
A version of the configuration interaction (CI) method is developed which treats highly excited many-electron basis states perturbatively, so that their inclusion does not affect the size of the CI matrix. This removes, at least in…
Entanglement is the fundamental difference between classical and quantum systems and has become one of the guiding principles in the exploration of high- and low-energy physics. The calculation of entanglement entropies in interacting…
Joint diagonalization, the process of finding a shared set of approximate eigenvectors for a collection of matrices, arises in diverse applications such as multidimensional harmonic analysis or quantum information theory. This task is…
Hamiltonian Truncation Methods are a useful numerical tool to study strongly coupled QFTs. In this work we present a new method to compute the exact corrections, at any order, in the Hamiltonian Truncation approach presented by Rychkov et…
A large-scale full-configuration-interaction calculation based on Dirac-Coulomb-Breit (DCB) Hamiltonian is performed for the $2\,^1S_0$ and $2\,^3S_1$ states of helium. The operators of the normal and specific mass shifts are directly…
We demonstrate that, if a truncated expansion of a wave function is Large, then the standard excited states computational method, of optimizing one root of a secular equation, according to the theorem of Hylleraas, Undheim and McDonald…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction…
Accurate calculations of strongly correlated materials remain a formidable challenge in condensed matter physics, particularly due to the computational demand of conventional methods. This paper presents an efficient solver for dynamical…
The discretization approximation method commonly used to simulate the dynamics of quantum system coupled to the environment in continuum often suffers from the periodically partial recovery of initial state because of the effect of finite…