Related papers: Ab-initio variational wave functions for the time-…
Conceiving a molecule as composed of smaller molecular fragments, or subunits, is one of the pillars of the chemical and physical sciences, and leads to productive methods in quantum chemistry. Using a fragmentation scheme, efficient…
We extend the time-dependent variational principle to the setting of dissipative dynamics. This provides a locally optimal (in time) approximation to the dynamics of any Lindblad equation within a given variational manifold of mixed states.…
Real-time computation of time-dependent quantum mechanical problems are presented for nuclear many-body problems. Quantum tunneling in nuclear fusion at low energy is described using a time-dependent wave packet. A real-time method of…
In this paper, we consider the classical wave equation with time-dependent, spatially multiscale coefficients. We propose a fully discrete computational multiscale method in the spirit of the localized orthogonal decomposition in space with…
We introduce a variational wavefunction for many-body ground states that involves imaginary time evolution with two different Hamiltonians in an alternating fashion with variable time intervals. We successfully apply the ansatz on the one-…
We present numerically exact continuous-time Quantum Monte Carlo algorithm for fermions with a general non-local in space-time interaction. The new determinantal grand-canonical scheme is based on a stochastic series expansion for the…
In this article, we consider a set of trial wave-functions denoted by $| Q \right>$ and an associated set of operators $A_\alpha$ which generate transformations connecting those trial states. Using variational principles, we show that we…
We derive a multiconfigurational time-dependent Hartree theory for systems with particle conversion. In such systems particles of one kind can convert to another kind and the total number of particles varies in time. The theory thus extends…
Solving the ground state of quantum many-body systems remains a fundamental challenge in physics and chemistry. Recent advancements in quantum hardware have opened new avenues for addressing this challenge. Inspired by the quantum-enhanced…
We present an efficient perturbative method to obtain both static and dynamic polarizabilities and hyperpolarizabilities of complex electronic systems. This approach is based on the solution of a frequency dependent Sternheimer equation,…
Exact solutions of the Schrodinger equation describing a freely expanding Lieb-Liniger (LL) gas of delta-interacting bosons in one spatial dimension are constructed. The many-body wave function is obtained by transforming a fully…
We present a method for calculating the time-dependent many-body wavefunction that follows a local quench. We apply the method to the voltage-driven nonequilibrium Kondo model to find the exact time-evolving wavefunction following a quench…
By propagating the many-body Schr\"odinger equation, we determine the exact time-dependent Kohn-Sham potential for a system of strongly correlated electrons which undergo field-induced tunneling. Numerous features are entirely absent from…
Resonances which result from perturbation of embedded eigenvalues are studied by time dependent methods. A general theory is developed, with new and weaker conditions, allowing for perturbations of threshold eigenvalues and relaxed Fermi…
Fermion sampling is to generate probability distribution of a many-body Slater-determinant wavefunction, which is termed "determinantal point process" in statistical analysis. For its inherently-embedded Pauli exclusion principle, its…
We introduce an efficient approach to implement correlated many-body trial wave functions in auxiliary-field quantum Monte Carlo (AFQMC). To control the sign/phase problem in AFQMC, a constraint is derived from an exact gauge condition but…
Monte Carlo simulation based on Metropolis algorithm has been used with a great success to analyze the dynamic phase transition properties of a single spherical core-shell nanoparticle system with a spin-3/2 core surrounded by a spin-1…
Within a Lagrangian formalism we derive the time-dependent Gutzwiller approximation for general multi-band Hubbard models. Our approach explicitly incorporates the coupling between time-dependent variational parameters and a time-dependent…
Ab initio calculations play an essential role in our fundamental understanding of quantum many-body systems across many subfields, from strongly correlated fermions to quantum chemistry and from atomic and molecular systems to nuclear…
We present a numerical method to simulate the time evolution, according to a Hamiltonian made of local interactions, of quantum spin chains and systems alike. The efficiency of the scheme depends on the amount of the entanglement involved…