相关论文: Hartree-Fock Approximation for Inverse Many-Body P…
A Bayesian approach is developed to determine quantum mechanical potentials from empirical data. Bayesian methods, combining empirical measurements and "a priori" information, provide flexible tools for such empirical learning problems. The…
A nonparametric Bayesian approach is developed to determine quantum potentials from empirical data for quantum systems at finite temperature. The approach combines the likelihood model of quantum mechanics with a priori information over…
Using a new Bayesian method for solving inverse quantum problems, potentials of quantum systems are reconstructed from coordinate measurements in non-stationary states. The approach is based on two basic inputs: 1. a likelihood model,…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
Quantum computational chemistry is a potential application of quantum computers that is expected to effectively solve several quantum-chemistry problems, particularly the electronic structure problem. Quantum computational chemistry can be…
We consider an inverse $N$-body scattering problem of determining two potentials---an external potential acting on all particles and a pair interaction potential---from the scattering particles. This paper finds that the time-dependent…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
The paper discusses the reconstruction of potentials for quantum systems at finite temperatures from observational data. A nonparametric approach is developed, based on the framework of Bayesian statistics, to solve such inverse problems.…
We present an ideal system of interacting fermions where the solutions of the many-body Schroedinger equation can be obtained without making approximations. These exact solutions are used to test the validity of two many-body effective…
In this paper, we introduce a new representation of many body electron wave function and a few calculation results of the ground state energies of many body systems using that representation, which is systematically better than the…
We analyzed the Hartree-Fock approximation for an electron system. The interaction between particles is modeled by a non-Coulombian potential. We analyzed both the three-dimensional and two-dimensional systems. We obtained accurate…
We benchmark three standard approximations for the many-body problem -- the Hartree-Fock, projected Hartree-Fock, and random phase approximations -- against full numerical configuration-interaction calculations of the electronic structure…
Computing many-body ground state energies and resolving electronic structure calculations are fundamental problems for fields such as quantum chemistry or condensed matter. Several quantum computing algorithms that address these problems…
The Hartree-Fock-Bogoliubov approximation is very useful for treating both long- and short-range correlations in finite quantum fermion systems, but it must be extended in order to describe detailed spectroscopic properties. One problem is…
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…
Hartree--Fock theory in quantum mechanics is reviewed, from the proposal of the Hartree--Fock approximation right after quantum mechanics was formulated to its applications in modern physics. This includes the description of traditional…
Accurate modeling of conical intersections is crucial in nonadiabatic molecular dynamics, as these features govern processes such as radiationless transitions and photochemical reactions. Conventional electronic structure methods, including…
A practical electronic structure method in which a two-body functional is the fundamental variable is constructed. The basic formalism of our method is equivalent to Hartree-Fock density matrix functional theory [M. Levy in {\it Density…
The Hartree-Fock problem provides the conceptual and mathematical underpinning of a large portion of quantum chemistry. As efforts in quantum technology aim to enhance computational chemistry algorithms, the fundamental Hartree-Fock problem…
We describe the computational ingredients for an approach to treat interacting fermion systems in the presence of pairing fields, based on path-integrals in the space of Hartree-Fock-Bogoliubov (HFB) wave functions. The path-integrals can…