Related papers: Correlation-Converged Virtual Orbitals for Accurat…
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…
We present a method for total energy minimizations and molecular dynamics simulations based either on tight-binding or on Kohn-Sham hamiltonians. The method leads to an algorithm whose computational cost scales linearly with the system…
Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both…
We develop a biorthogonal linear-scaling algorithm for a transcorrelated method based on the localized nature of transformed orbitals. The transcorrelated method, which employs a similarity-transformed Hamiltonian referred to as a…
A large collaboration carefully benchmarks 20 first principles many-body electronic structure methods on a test set of 7 transition metal atoms, and their ions and monoxides. Good agreement is attained between the 3 systematically converged…
During the noisy intermediate-scale quantum (NISQ) era, quantum computational approaches refined to overcome the challenge of limited quantum resources are highly valuable. However, the accuracy of the molecular properties predicted by most…
Structural correlations between colloids in a binary mixture of charged and uncharged spheres are calculated using computer simulations of the primitive model with explicit microions. For aqueous suspensions in a solvent of large dielectric…
We present a non-perturbative framework for deriving effective Hamiltonians that describe low-energy excitations in quantum many-body systems. The method combines block diagonalization based on the Cederbaum--Schirmer--Meyer transformation…
We derive an automatic procedure for generating a set of highly localized, non-orthogonal orbitals for linear scaling quantum Monte Carlo calculations. We demonstrate the advantage of these orbitals in calculations of the total energy of…
Building on recent advances in quantum algorithms which measure and reuse qubits and in efficient classical simulation leveraging projective measurements, we extend these frameworks to real-time dynamics of quantum many-body systems…
Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense…
Given a set of Kohn-Sham orbitals from an insulating system, we present a simple, robust, efficient and highly parallelizable method to construct a set of, optionally orthogonal, localized basis functions for the associated subspace. Our…
A numerical method is presented for first-principle simulations of charged colloidal dispersions in electrolyte solutions. Utilizing a smoothed profile for colloid-solvent boundaries, efficient mesoscopic simulations are enabled for…
We investigate configuration-interaction (CI) calculations on a basis of molecular orbitals generated by preliminary density-functional theory (DFT) calculations. We use this CI/DFT framework to improve the modeling of core-excited states…
We discuss how to apply many-body methods to correlated nanoscopic systems, and provide general criteria of validity for a treatment at the dynamical mean field theory (DMFT) approximation level, in which local correlations are taken into…
Diffusion Monte Carlo is one of the most accurate scalable many-body methods for solid state systems. However, to date, spin-orbit interactions have not been incorporated into these calcualtions at a first-principles level; only having been…
We review recent results on many-body localization for two explicitly analyzable models of many-body quantum systems, the XY spin chain in transversal magnetic field as well as interacting systems of harmonic quantum oscillators. In both…
Multivariate (MTV) porous materials exhibit unique structural complexities based on diverse spatial arrangements of multiple building block combinations. These materials possess potential synergistic functionalities that exceed the sum of…
In recent years, we have witnessed an explosion of experimental tools by which quantum systems can be manipulated in a controlled and coherent way. One of the most important goals now is to build quantum simulators, which would open up the…
In this work, we develop a mathematical framework for a Selected Configuration Interaction (SCI) algorithm within a bi-orthogonal basis for transcorrelated (TC) calculations. The bi-orthogonal basis used here serves as the equivalent of the…