相关论文: Direct comparison of many-body methods for realist…
We present numerical results for the equation of state of an infinite chain of hydrogen atoms. A variety of modern many-body methods are employed, with exhaustive cross-checks and validation. Approaches for reaching the continuous space…
The method of many-body Green's functions is developed for arbitrary systems of electrons and nuclei starting from the full (beyond Born-Oppenheimer) Hamiltonian of Coulomb interactions and kinetic energies. The theory presented here…
We present an efficient approach to the electron correlation problem that is well-suited for strongly interacting many-body systems, but requires only mean-field-like computational cost. %which is based on orbital optimization of electron…
Research on strongly correlated electron systems faces a fundamental challenge due to the complex nature of intrinsic many-body correlations. A key strategy to address this challenge lies in advancing experimental methods that can directly…
Recent developments of experimental techniques in the field of ultra-cold gases open a path to study the crossover from 'few' to 'many' on the quantum level. In this case, accurate description of inter-particle correlations is very…
Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…
A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function…
With the evolution of numerical methods, we are now aiming at not only qualitative understanding but also quantitative prediction and design of quantum many-body phenomena. As a novel numerical approach, machine learning techniques have…
We develop a theoretical method within the framework of relativistic many-body theory to accurately treat correlation corrections in atoms with few valence electrons. This method combines the all-order approach currently used in precision…
The characterization of quantum correlations in many-body systems is instrumental to understanding the nature of emergent phenomena in quantum materials. The correlation entropy serves as a key metric for assessing the complexity of a…
Microscopically conserving reduced models of many-body systems have a long, highly successful history. Established theories of this type are the random-phase approximation for Coulomb fluids and the particle-particle ladder model for…
Electron-electron interactions and correlations form the basis of difficulties encountered in the theoretical solution of problems dealing with multi-electron systems. Accurate treatment of the electron-electron problem is likely to unravel…
The development of atomic many-body methods, capable of incorporating electron correlation effects accurately, is required for isotope shift (IS) studies. In combination with precise measurements, such calculations help to extract nuclear…
High throughput screening of materials for technologically relevant areas, like identification of better catalysts, electronic materials, ceramics for high temperature applications and drug discovery, is an emerging topic of research. To…
A new method to obtain a local parameterization for the exchange term in the many--body electronic problem is presented. The approach amounts to the introduction of a coordinate dependent electron effective mass. Numerical results for…
We use the Newns-Anderson Hamiltonian to describe many-body electronic processes that occur when hyperthermal alkali atoms scatter off metallic surfaces. Following Brako and Newns, we expand the electronic many-body wavefunction in the…
A framework for developing new approximate electronic structure methods is presented, in which the correlation energy of a many-electron system in the ground state is computed as in the single-reference second-order many-body perturbation…
This paper reports a detailed description of the equivalent linear two-body method for the many body problem, which is based on an approximate reduction of the many-body Schroedinger equation by the use of a variational principle. To test…
We present an efficient \textit{ab initio} method for calculating the electronic structure and total energy of strongly correlated electron systems. The method extends the traditional Gutzwiller approximation for one-particle operators to…
The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…