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Must a web domain and a hostname on a computer system which hosts the domain-associated-website always be identical?

The only case I think in which it mustn't be the case is if on one computer system, two or more web sites are hosted so there are two or more hostnames in it.

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No, the hostname isn't related to the domain or site at all. If it was, how could a hosting company have multiple customers with many many domains. Further, think about a CDN where a single site might be served from numerous servers around the world.

The hostname is system related and is used for (among other things) rDNS (reverse DNS) and also to differentiate servers.

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    There are also cases where it takes multiple servers behind a load balancer to serve one site. Each of those servers will need a unique host name for server management purposes and none will match the domain name of the site being served. – Stephen Ostermiller Sep 8 at 0:05

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