相关论文: Wavefunction-based method for excited-state electr…
For many-body methods such as MCSCF and CASSCF, in which the number of one-electron orbitals are optimized and independent of basis set used, there are no problems with using plane-wave basis sets. However, for methods currently used in…
The pair coupled cluster doubles (pCCD) method (where the excitation manifold is restricted to electron pairs) has a series of interesting features. Among others, it provides ground-state energies very close to what is obtained with…
We have performed systematic large-scale all-electron correlated calculations on boron clusters B$_{n}$(n=2--5), to study their linear optical absorption spectra. Several possible isomers of each cluster were considered, and their…
A method is introduced to optimize excited state trial wave functions. The method is applied to ground and vibrationally excited states of bosonic van der Waals clusters of upto seven particles. Employing optimized trial wavefunctions with…
Recently developed neural network-based wave function methods are capable of achieving state-of-the-art results for finding the ground state in real space. In this work, a neural network-based method is used to compute excited states. We…
We consider spaces of trial wavefunctions for ground states and edge excitations in the fractional quantum Hall effect that can be obtained in various ways. In one way, functions are obtained by analyzing the entanglement of the ground…
We propose a numerical method which embeds the variational non-Gaussian wavefunction approach within exact diagonalization, allowing for efficient treatment of correlated systems with both electron-electron and electron-phonon interactions.…
We present a method to calculate many-body states of interacting carriers in million atom quantum nanostructures based on atomistic tight-binding calculations and a combination of iterative selection of configurations and perturbation…
In an attempt to better leverage superconducting quantum computers, scaling efforts have become the central concern. These efforts have been further exacerbated by the increased complexity of these circuits. The added complexity can…
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…
We introduce two-parameter classes of exactly-solvable novel systems whose Hamiltonian operators could be represented by tridiagonal symmetric matrices in some orthogonal bases. The associated wavefunction is written as point-wise…
A new perturbative approach to canonical equation-of-motion coupled-cluster theory is presented using coupled-cluster perturbation theory. A second-order M{\o}ller-Plesset partitioning of the Hamiltonian is used to obtain the well known…
The description of excited state dynamics in multichromophoric systems constitutes both a theoretical and experimental challenge in modern physical chemistry. An experimental protocol which can systematically characterize both coherent and…
The theory of correlated electron systems is formulated in a form which allows to use as a reference point an ab initio band structure theory (AIBST). The theory is constructed in two steps. As a first step the total Hamiltonian is…
Interacting electrons in a semiconductor quantum dot at strong magnetic fields exhibit a rich set of states, including correlated quantum fluids and crystallites of various symmetries. We develop in this paper a perturbative scheme based on…
Determining quantum excited states is crucial across physics and chemistry but presents significant challenges for variational methods, primarily due to the need to enforce orthogonality to lower-energy states, often requiring…
Recent advances in analog and digital quantum-simulation platforms have enabled exploration of the spectrum of entanglement Hamiltonians via variational algorithms. In this work we analyze the convergence properties of the variationally…
The essence of atomic structure theory, quantum chemistry, and computational materials science is solving the multi-electron stationary Schr\"odinger equation. The Quantum Monte Carlo-based neural network wave function method has surpassed…
The spectrum of excited states observed in the finite volume of lattice QCD is governed by the discrete symmetries of the cubic group. This finite group permits the mixing of orbital angular momentum quanta in the finite volume. As…
Probing the real time dynamics of a reacting molecule remains one of the central challenges in chemistry. In this letter we show how the time-dependent wavefunction of an excited-state reacting molecule can be completely reconstructed from…