Related papers: Variational projector-augmented wave method: a ful…
We present an implementation of the linear density response function within the projector-augmented wave (PAW) method with applications to the linear optical and dielectric properties of both solids, surfaces, and interfaces. The response…
The systems with small binding energies and widely distributed in space bound-state wave functions are considered. Because the interaction potential is weak and rather localized compared to the characteristic sizes of wave functions of…
A variational solution procedure is reported for the many-particle no-pair Dirac-Coulomb-Breit Hamiltonian aiming at a parts-per-billion (ppb) convergence of the atomic and molecular energies, described within the fixed nuclei…
Numerical projection methods are elaborated for the calculation of eigenstates of the non-relativistic many-particle Coulomb Hamiltonian with selected rotational and parity quantum numbers employing shifted explicitly correlated Gaussian…
In this paper we present a new formalism to implement the nuclear particle-vibration coupling (PVC) model. The key issue is the proper treatment of the continuum, that is allowed by the coordinate space representation. Our formalism, based…
The gas of the interacted electrons is usually described within Kohn-Sham approximation by the set of Poisson and Schr\"{o}dinger equations with an effective potential for the single-particle wave functions. The solution of these equations…
Variational algorithms are promising candidates to be implemented on near-term quantum computers. The variational quantum eigensolver (VQE) is a prominent example, where a parametrized trial state of the quantum mechanical wave function is…
We present a complete analytical derivation of the equations used for stationary and nonstationary wave systems regarding resonant sound transmission and reflection described by the phenomenological Coupled-Mode Theory. We calculate the…
The Coupled Cluster (CC) method is used to compute the electronic correlation energy in atoms and molecules and often leads to highly accurate results. However, due to its single-reference nature, standard CC in its projected form fails to…
We propose a modification of the Variational Quantum Eigensolver algorithm for electronic structure optimization using quantum computers, named non-unitary Variational Quantum Eigensolver (nu-VQE), in which a non-unitary operator is…
We consider a vector-valued blow-up solution with values in $\mathbb{R}^m$ for the semilinear wave equation with power nonlinearity in one space dimension (this is a system of PDEs). We first characterize all the solutions of the associated…
We compare the exactly solvable nonrelativistic Coulomb scattering with two recent unitarization methods for infinite-range forces. These methods require to calculate perturbatively the corresponding partial-wave amplitudes, which are then…
The Variational Quantum Eigensolver (VQE) algorithm is gaining interest for its potential use in near-term quantum devices. In the VQE algorithm, parameterized quantum circuits (PQCs) are employed to prepare quantum states, which are then…
The Kohn-Sham orbital kinetic energy density $\tau_\sigma(\vec{r}) = \sum_{i} w_{i\sigma} \big|\nabla \psi_{i\sigma}(\vec{r}) \big|^2$ is one fundamental quantity for constructing meta-generalized gradient approximations (meta-GGA) for use…
Variational approaches are among the most powerful modern techniques to approximately solve quantum many-body problems. These encompass both variational states based on tensor or neural networks, and parameterized quantum circuits in…
We discuss a variational calculation for nuclear shell-model calculations and propose a new procedure for the energy-variance extrapolation (EVE) method using a sequence of the approximated wave functions obtained by the variational…
A new implementation of the GW approximation (GWA) based on the all-electron Projector-Augmented-Wave method (PAW) is presented, where the screened Coulomb interaction is computed within the Random Phase Approximation (RPA) instead of the…
Current implementations of the Variational Quantum Eigensolver (VQE) technique for solving the electronic structure problem involve splitting the system qubit Hamiltonian into parts whose elements commute within their single qubit…
We develop a coordinate invariant formalism which describes the mechanical and electromagnetic interaction of gravitational waves (GWs) with a wide class of resonant detectors. We solve the GW-modified equations of electrodynamics and…
Evaluating multi-center molecular integrals with Cartesian Gaussian-type basis sets has been a long-standing bottleneck in electronic structure theory calculation for solids and molecules. We have developed a vector-coupling and…