相关论文: Angular Momentum Projected Configuration Interacti…
Hylleraas-Configuration Interaction (Hy-CI) calculations on the ground $1^1$S state of helium atom are presented using s-, p-, d-, and f-Slater orbitals of both real and complex form. Techniques of construction of adapted configurations,…
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…
We present the first implementation in the $(\beta,\gamma)$ plane of the generator coordinate method with full triaxial angular momentum and particle number projected wave functions using the Gogny force. Technical details about the…
We present NECI, a state-of-the-art implementation of the Full Configuration Interaction Quantum Monte Carlo algorithm, a method based on a stochastic application of the Hamiltonian matrix on a sparse sampling of the wave function. The…
By employing the angular momentum projection technique we propose a method to reliably calculate the quantum spectrum of nuclear collective rotation. The method utilizes several cranked mean-field states with different rotational…
We introduce a Path Integral Monte Carlo (PIMC) approach that uses the angular momentum representation for the description of interacting rotor systems. Such a choice of representation allows the calculation of momentum properties without…
Neutral uranium (U I) is a very difficult atom for theoretical calculations due to a large number of valence electrons, six, strong valence-valence and valence-core correlations, high density of states, and relativistic effects.…
We consider gradient descent and quasi-Newton algorithms to optimize the full configuration interaction (FCI) ground state wavefunction starting from an arbitrary reference state $|0 \rangle$. We show that the energies obtained along the…
Selected configuration interaction (SCI) methods, when complemented with a second-order perturbative correction, provide near full configuration interaction (FCI) quality energies with only a small fraction of the Slater determinants of the…
Asymptotics-based configuration-interaction (CI) methods [G. Friesecke and B. D. Goddard, Multiscale Model. Simul. 7, 1876 (2009)] are a class of CI methods for atoms which reproduce, at fixed finite subspace dimension, the exact…
We report the first study of restoration of rotational symmetry and fluctuations of the quadrupole deformation in the framework of relativistic mean-field models. A model is developed which uses the generator coordinate method to perform…
We propose a configuration-interaction (CI) representation to calculate induced nuclear fission with explicit inclusion of nucleon-nucleon interactions in the Hamiltonian. The framework is designed for easy modeling of schematic…
We present a quantum-classical hybrid algorithm for calculating the ground state and its energy of the quantum many-body Hamiltonian by proposing an adaptive construction of a quantum state for the quantum-selected configuration interaction…
We demonstrate that the Configuration Interaction (CI) Approximation recaptures essential features of the exact (Bethe Ansatz) solution to the 1D Hubbard model. As such, it provides valuable route for describing effects which go beyond…
Present atomic theory provides accurate and reliable results for atoms with a small number of valence electrons. However, most current methods of calculations fail when the number of valence electrons exceeds four or five. This means that…
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…
Recent advances in selected CI, including the adaptive sampling configuration interaction (ASCI) algorithm and its heat bath extension, have made the ASCI approach competitive with the most accurate techniques available, and hence an…
The combinatorial scaling of configuration interaction (CI) has long restricted its applicability to only the simplest molecular systems. Here, we report the first numerically exact CI calculation exceeding one quadrillion ($10^{15}$)…
In this work, we extend selected configuration interaction (SCI) methods beyond energies and expectation values by introducing a linear response (LR) framework for molecular response properties. Existing SCI approaches are capable of…
We study several approaches to orbital optimization in selected configuration interaction plus perturbation theory (SCI+PT) methods, and test them on the ground and excited states of three molecules using the semistochastic heatbath…