相关论文: Angular Momentum Projected Configuration Interacti…
By combining the continuous matrix product state (cMPS) representation for quantum fields in the continuum with standard optimization techniques for matrix product states (MPS) on the lattice, we obtain an approximation $|\Psi\rangle$,…
We present the quantum-selected configuration interaction-tailored coupled-cluster (QSCI-TCC) method, a hybrid quantum-classical scheme that tailors coupled-cluster (CC) theory with a quantum-selected configuration interaction (QSCI) wave…
We formulate statistical-mechanical inverse methods in order to determine optimized interparticle interactions that spontaneously produce target many-particle configurations. Motivated by advances that give experimentalists greater and…
Correlation plenoptic imaging (CPI) is a light-field imaging technique employing intensity correlation measurements to simultaneously detect the spatial distribution and the propagation direction of light. Compared to standard methods, in…
It is demonstrated that the reaction path for a polyatomic molecule (applied to the HCO molecule) is easily calculated via ab-initio configuration interaction (CI) total energies. This Hamiltonian not only reproduces the CI calculations…
In low-temperature high-density plasmas quantum effects of the electrons are becoming increasingly important. This requires the development of new theoretical and computational tools. Quantum Monte Carlo methods are among the most…
The design and operation of apparatus for measurements of in-beam hyperfine interactions and nuclear excited-state $g$ factors is described. This apparatus enables a magnetic field of about 0.1 tesla to be applied to the target and the…
The efficiency of the recently proposed iCIPT2 [iterative configuration interaction (iCI) with selection and second-order perturbation theory (PT2); J. Chem. Theory Comput. 16, 2296 (2020)] for strongly correlated electrons is further…
Path integral-based simulation methodologies play a crucial role for the investigation of nuclear quantum effects by means of computer simulations. However, these techniques are significantly more demanding than corresponding classical…
We extend the recently proposed heat-bath configuration interaction (HCI) method [Holmes, Tubman, Umrigar, J. Chem. Theory Comput. 12, 3674 (2016)], by introducing a semistochastic algorithm for performing multireference Epstein-Nesbet…
Computer simulators are nowadays widely used to understand complex physical systems in many areas such as aerospace, renewable energy, climate modeling, and manufacturing. One fundamental issue in the study of computer simulators is known…
The prospect of AGI instantiated on quantum substrates motivates the development of mathematical frameworks that enable direct comparison of their operation in classical and quantum environments. To this end, we introduce a Hamiltonian…
Angular momentum projection is used to obtain eigen states of angular momentum from general wave functions. Multi-configuration mixing calculation with angular momentum projection is an important microscopic method in nuclear physics. For…
Modern applications of atomic physics, including the determination of frequency standards, and the analysis of astrophysical spectra, require prediction of atomic properties with exquisite accuracy. For complex atomic systems,…
In the context of non-relativistic quantum field theory, a method is proposed for multiplying field operators at the same spatial point and obtaining regular (i.e. rigorously defined) interaction terms for the Hamiltonian. The basic idea is…
A model subspace configuration interaction method is developed to obtain chemically accurate electron correlations by diagonalising a very compact effective Hamiltonian of realistic molecule. The construction of the effective Hamiltonian is…
We introduce a combination of coherent states as variational test functions for the atomic and radiation sectors to describe a system of Na three- level atoms interacting with a one-mode quantised electromagnetic field, with and without the…
We present a fully variational generalization of the pseudo self-interaction correction (VPSIC) approach previously presented in two implementations based on plane-waves and atomic orbital basis set, known as PSIC and ASIC, respectively.…
Imaginary-time path integral (PI) is a rigorous tool to treat nuclear quantum effects in static properties. However, with its high computational demand, it is crucial to devise precise estimators. We introduce generalized PI estimators for…
Selected configuration interaction (SCI) methods have emerged as state-of-the-art methodologies for achieving high accuracy and generating benchmark reference data for ground and excited states in small molecular systems. However, their…