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The multi-layer multi-configuration time-dependent Hartree method (ML-MCTDH) is a highly efficient scheme for studying the dynamics of high-dimensional quantum systems. Its use is greatly facilitated if the Hamiltonian of the system…
Second-order Moller-Plesset perturbation theory (MP2) provides accurate correlation energies for periodic systems but suffers from finite-size errors (FSEs) that have inverse volume scaling due to the Coulomb kernel singularity in…
Quantum chemical methods dealing with challenging systems while retaining low computational costs have attracted attention. In particular, many efforts have been devoted to developing new methods based on the second-order perturbation that…
A formalism for energy-dependent many-body perturbation theory (MBPT), previously indicated in our recent review articles (Lindgren et al., Phys.Rep. 389,161(2004), Can.J.Phys. 83,183(2005)), is developed in more detail. The formalism…
In this article, we discuss how a kind of hybrid computation, which employs symbolic, numeric, classic, and quantum algorithms, allows us to conduct Hartree-Fock electronic structure computation of molecules. In the proposed algorithm, we…
High-order perturbative $\textit{ab initio}$ calculations are challenging due to the rapidly growing configuration space and the difficulty of assessing convergence. In this letter, we introduce perturbation theory quantum Monte Carlo…
The Hartree-Fock exchange potential is fundamental for capturing quantum mechanical exchange effects but faces critical challenges in large-scale applications due to its nonlocal and computationally intensive nature. This study introduces a…
Quantum simulation of molecular electronic structure is one of the most promising applications of quantum computing. However, achieving chemically accurate predictions for strongly correlated systems requires quantum phase estimation (QPE)…
We numerically investigate quantum circuit elementary-gate level instantiations of the standard Quantum Phase Estimation (QPE) algorithm for the task of computing the ground-state energy of a quantum magnet; the disordered fully-connected…
A critical engineering challenge in quantum technology is the accurate control of quantum dynamics. Model-based methods for optimal control have been shown to be highly effective when theory and experiment closely match. Consequently,…
Nuclear many-body systems, ranging from nuclei to neutron stars, are some of the most interesting physical phenomena in our universe, and Quantum Monte Carlo (QMC) approaches are among the most accurate many-body methods currently available…
A technique allowing for a perturbative treatment of nonlocal corrections to the single-site dynamical mean-field theory (DMFT) in finite dimensions is developed. It is based on the observation that in the case of strong electron…
An algorithm, based on numerical description of the terms of many-body perturbation theory (Goldstone diagrams), is presented. The algorithm allows the use of the same piece of computer code to evaluate any particular diagram in any…
Perturbative schemes utilizing a spectral moment expansion are well known and extensively used for investigating the physics of model Hamiltonians and real material systems. The advantages they offer, in terms of being computationally…
The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space,…
The energy levels of the first few low-lying states of helium and lithium atoms in intense magnetic fields up to $\approx 10^8-10^9$~T are calculated in this study. A pseudospectral method is employed for the computational procedure. The…
Although several impurity solvers in the dynamical mean field theory (DMFT) have been proposed, especially in multi-band systems, there are practical difficulties arising from a trade-off between numerical costs and reliability. In this…
We introduce maximum likelihood fragment tomography (MLFT) as an improved circuit cutting technique for running clustered quantum circuits on quantum devices with a limited number of qubits. In addition to minimizing the classical computing…
Despite decades of practice, finite-size errors in many widely used electronic structure theories for periodic systems remain poorly understood. For periodic systems using a general Monkhorst-Pack grid, there has been no comprehensive and…
In modern power systems, the integration of converter-interfaced generations requires the development of electromagnetic transient network simulation programs (EMTP) that can capture rapid fluctuations. However, as the power system scales,…