Related papers: Determination of Wave Function Functionals: The Co…
We suggest a new method to compute the spectrum and wave functions of excited states. We construct a stochastic basis of Bargmann link states, drawn from a physical probability density distribution and compute transition amplitudes between…
In the variational cluster approximation (VCA) (or variational cluster perturbation theory), widely used to study the Hubbard model, a fundamental problem that renders variational solutions difficult in practice is its known lack of…
We address the question of whether the quantum-mechanical wave function $\Psi$ of a system is uniquely determined by any complete description $\Lambda$ of the system's physical state. We show that this is the case if the latter satisfies a…
The present work proposes to use density-functional theory (DFT) to correct for the basis-set error of wave-function theory (WFT). One of the key ideas developed here is to define a range-separation parameter which automatically adapts to a…
Collective variable-based enhanced sampling methods are routinely used on systems with metastable states, where high free energy barriers impede proper sampling of the free energy landscapes when using conventional molecular dynamics…
The semi-exponential basis set of radial functions (A.M. Frolov, Physics Letters A {\bf 374}, 2361 (2010)) is used for variational computations of bound states in three-electron atomic systems. It appears that semi-exponential basis set has…
An differential equation for wave functions is proposed, which is equivalent to Schr\"{o}dinger's wave equation and can be used to determine energy-level gaps of quantum systems. Contrary to Schr\"{o}dinger's wave equation, this equation is…
We demonstrate that, if a truncated expansion of a wave function is Large, then the standard excited states computational method, of optimizing one root of a secular equation, according to the theorem of Hylleraas, Undheim and McDonald…
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…
Using the Wigner-Vlasov formalism, an exact 3D solution of the Schr\"odinger equation for a scalar particle in an electromagnetic field is constructed. Electric and magnetic fields are non-uniform. According to the exact expression for the…
The optimization of neural wave functions in variational Monte Carlo crucially relies on a robust convergence criterion. While the energy variance is theoretically a definitive measure, its practical application as a primary convergence…
In this paper, we investigate whether Variational Principles can be associated with the Helmholtz equation subject to impedance (absorbing) boundary conditions. This model has been extensively studied in the literature from both…
We apply a variational method devised for the nuclear many--body problem to the 1-dimensional Hubbard--model with nearest neighbor hopping and periodic boundary conditions. The test wave function consist for each state out of a single…
The Hohenberg-Kohn theorem of the density functional theory is extended by modifying the Levy constrained-search formulation. The new theorem allows us to choose arbitrary physical quantities as the basic variables which determine the…
We investigate the performance of a class of compact and systematically improvable Jastrow-Slater wave functions for the efficient and accurate computation of structural properties, where the determinantal component is expanded with a…
The two-fermion relativistic wave equations of Constraint Theory are reduced, after expressing the components of the $4\times 4$ matrix wave function in terms of one of the $2\times 2$ components, to a single equation of the…
We demonstrate that, if a truncated expansion of a wave function is small, then the standard excited states computational method, of optimizing one root of a secular equation, may lead to an incorrect wave function - despite the correct…
We use a BCS-type variational wavefunction to study attractively-interacting quasi one-dimensional (1D) fermionic atomic gases, motivated by cold-atom experiments that access the 1D regime using an anisotropic harmonic trapping potential…
Slater determinants have underpinned quantum chemistry for nearly a century, yet their full potential has remained challenging to exploit. In this work, we show that a variational wavefunction composed of a few hundred optimized…
Single-particle resonances in the continuum are crucial for studies of exotic nuclei. In this study, the Green's function approach is employed to search for single-particle resonances based on the relativistic-mean-field model. Taking…