Perspective: Fifty years of density-functional theory in chemical physics

... and δEδρXC is the functional derivative2 of EXC with respect to ρ. The theory is now complete. Electrons in atoms, molecules, and solids can be viewed as independent particles, moving in the effective potential vKS . Kohn-Sham DFT is astounding in its simplicity. It is operationally an independent-p ...

... and δEδρXC is the functional derivative2 of EXC with respect to ρ. The theory is now complete. Electrons in atoms, molecules, and solids can be viewed as independent particles, moving in the effective potential vKS . Kohn-Sham DFT is astounding in its simplicity. It is operationally an independent-p ...

Excited states from time-dependent density functional theory

... properties of large molecules, because it replaces the interacting many-electron problem with an effective singleparticle problem that can be solved much more quickly. It is based on rigorous theorems[1, 2, 4] and a hierarchy of increasingly accurate approximations, such as the local density approxi ...

... properties of large molecules, because it replaces the interacting many-electron problem with an effective singleparticle problem that can be solved much more quickly. It is based on rigorous theorems[1, 2, 4] and a hierarchy of increasingly accurate approximations, such as the local density approxi ...

Theories of Experimentally Observed Excitation

... existing theories in order to allow a quantitative interpretation of experimentally measured quantities. This quantitative analysis then allows comparison across different experimental techniques helping to build an overall consistent experimental picture. The occurrence of these two approaches in a ...

... existing theories in order to allow a quantitative interpretation of experimentally measured quantities. This quantitative analysis then allows comparison across different experimental techniques helping to build an overall consistent experimental picture. The occurrence of these two approaches in a ...

Quantum_doc

... psib, or psik, where b and k stand for bra and ket wavefunctions; these are all complex vectors, using the Cn.c complex style. They also always require xr to be a real vector of corresponding x values and n to be the number of real values in xr and the number of complex values in psi. Where units ar ...

... psib, or psik, where b and k stand for bra and ket wavefunctions; these are all complex vectors, using the Cn.c complex style. They also always require xr to be a real vector of corresponding x values and n to be the number of real values in xr and the number of complex values in psi. Where units ar ...

The CKM Matrix and CP Violation

... “C and CP violation”, if CP is conserved for a reaction which generates a net number of baryons over anti-baryons there would be a CP conjugate reaction generating a net number of anti-baryons “Departure from thermal equilibrium”, in thermal equilibrium any baryon number violating process will b ...

... “C and CP violation”, if CP is conserved for a reaction which generates a net number of baryons over anti-baryons there would be a CP conjugate reaction generating a net number of anti-baryons “Departure from thermal equilibrium”, in thermal equilibrium any baryon number violating process will b ...

Properties of Graphene in an External Magnetic

... to Boehm’s forming of the expression, Geim describes graphene with the following words: ”graphene is stronger and stiffer than diamond, yet can be stretched by a quarter of its length, like rubber. Its surface area is the largest known for its weight.” - Andre Geim In 2010, Geim and Novoselov were a ...

... to Boehm’s forming of the expression, Geim describes graphene with the following words: ”graphene is stronger and stiffer than diamond, yet can be stretched by a quarter of its length, like rubber. Its surface area is the largest known for its weight.” - Andre Geim In 2010, Geim and Novoselov were a ...

Resticted 3-Body Problem

... round n-dimensional sphere. In the planar case the double cover of the geodesic flow on the round two dimensional sphere can be interpreted as the Hamiltonian flow of two uncoupled harmonic oscillators via Levi-Civita regularization. 3.3. Magnetic Hamiltonians. Mechanical Hamiltonians model physical ...

... round n-dimensional sphere. In the planar case the double cover of the geodesic flow on the round two dimensional sphere can be interpreted as the Hamiltonian flow of two uncoupled harmonic oscillators via Levi-Civita regularization. 3.3. Magnetic Hamiltonians. Mechanical Hamiltonians model physical ...

Entanglement in periodically driven quantum systems

... systems or driving mechanisms, a comprehensive understanding of the interrelation of entanglement and periodic driving is still lacking to date. This is, hence, the main concern of the present thesis. Specifically, we are guided by the following questions: I Under which conditions does continuous, p ...

... systems or driving mechanisms, a comprehensive understanding of the interrelation of entanglement and periodic driving is still lacking to date. This is, hence, the main concern of the present thesis. Specifically, we are guided by the following questions: I Under which conditions does continuous, p ...