Related papers: Excited states of beryllium atom from explicitly c…
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…
A quantum Monte Carlo method is introduced to optimize excited state trial wavefunctions. The method is applied in a correlation function Monte Carlo calculation to compute ground and excited state energies of bosonic van der Waals clusters…
We present a variational function that targets excited states directly based on their position in the energy spectrum, along with a Monte Carlo method for its evaluation and minimization whose cost scales polynomially for a wide class of…
A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction…
A trial wave function for two-dimensional quantum dot helium in an arbitrary perpendicular magnetic field (a system of two interacting electrons in a two-dimensional parabolic confinement potential) is introduced. A key ingredient of this…
The one-dimensional t-J model is investigated by the variational Monte Carlo method. A variational wave function based on the Bethe ansatz solution is newly proposed, where the spin-charge separation is realized, and a long-range…
A variational wave function constructed with correlated Hyperspherical Harmonic functions is used to describe the Helium trimer. This system is known to have a deep bound state. In addition, different potential models predict the existence…
In this communication, we propose a method for obtaining isolated excited states within the Full Configuration Interaction Quantum Monte Carlo framework. This method allows for stable sampling with respect to collapse to lower energy states…
Variational Monte Carlo methods have recently been applied to the calculation of excited states; however, it is still an open question what objective function is most effective. A promising approach is to optimize excited states using a…
The authors present a technique using variational Monte Carlo to solve for excited states of electronic systems. The technique is based on enforcing orthogonality to lower energy states, which results in a simple variational principle for…
The nuclei $^4$He, $^8$Be, $^{12}$C and $^{16}$O have been studied starting from nucleon-nucleon interactions of $v_4$ type. The wave function is built as the product of three terms, a Jastrow correlation factor, a linear correlation factor…
We combine recent advances in excited state variational principles, fast multi-Slater Jastrow methods, and selective configuration interaction to create multi-Slater Jastrow wave function approximations that are optimized for individual…
We present a new form of explicitly correlated wave function whose parameters are mainly linear, to circumvent the problem of the optimization of a large number of non-linear parameters usually encountered with basis sets of explicitly…
We investigate the use of different variational principles in quantum Monte Carlo, namely energy and variance minimization, prompted by the interest in the robust and accurate estimate of electronic excited states. For two prototypical,…
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 one-dimensional Fr\"ohlich model describing the motion of a single electron interacting with optical phonons is a paradigmatic model of quantum many-body physics. We predict the existence of an arbitrarily large number of bound excited…
High-energy electrons that are used as a probe of specimens in transmission electron microscopy exhibit a complex and rich behavior due to multiple scattering. Among other things, understanding the dynamical effects is needed for a…
Entanglement properties of the trial many-body wave functions in variational treatments of the transverse Ising model in two, three, and four dimensions are investigated. Based on data for magnetizations and correlation functions generated…
Experiments are described in which a single, harmonically bound, beryllium ion in a Paul trap is put into Fock, thermal, coherent, squeezed, and Schroedinger cat states. Experimental determinations of the density matrix and the Wigner…
We employ quantum Monte Carlo to obtain chemically accurate vertical and adiabatic excitation energies, and equilibrium excited-state structures for the small, yet challenging, formaldehyde and thioformaldehyde molecules. A key ingredient…